PUBLICATIONS

Martin Karplus

1. Massachusetts Alcids,Bull. Mass. Aud. Soc. 31, 21, 119, 151 (1947),by M. Karplus.

2. Bird Activity in the Continuous Daylight of Arctic Summer,Ecology 33, 129 (1952),by M. Karplus.

3. Charge Distribution in the Hydrogen Molecule,J. Chem. Phys. 25, 605-606 (1956),by M. Karplus.

4. Valence-Bond Interpretation of Electron-Coupled Proton-Proton Magnetic Interactions Measured viaDeuterium Substitution,J. Chem Phys. 27, 597-598 (1957),by M. Karplus, D. H. Anderson, T. C. Farrar, and H. S. Gutowsky.

5. Quantum-Mechanical Calculation of One-Electron Properties. I. General Formulation,J. Chem. Phys. 29, 1240-1246 (1958),by M. Karplus, A. Kuppermann, and L. M. Isaacson.

6. Valence-Bond Interpretation of Electron-Coupled Nuclear Spin Interactions; Application to Methane,J. Chem. Phys. 30, 6-10 (1959),by M. Karplus and D. H. Anderson.

7. Contact Electron-Spin Interactions of Nuclear Magnetic Moments,J. Chem. Phys. 30, 11-15 (1959),by M. Karplus.

8. Interpretation of the Electron-Spin Resonance Spectrum of the Methyl Radical,J. Chem. Phys. 30, 15-18 (1959),by M. Karplus.

9. Nuclear Quadrupole Interactions in Alkali Halide Molecules,J. Chem. Phys. 30, 848-849 (1959),by T. P. Das and M. Karplus.

10. The Quantum-Mechanical Calculation of One-Electron Properties.II. One-and Two-Center Moment Integrals,Zeitsch. f. Naturf. 14a, 311-318 (1959),by A. Kuppermann, M. Karplus, and L. M. Isaacson.

11. Ligand Influence Upon Radial Wave Functions,J. Chem. Phys. 31, 394-399 (1959),by R. L. Belford and M. Karplus.

12. A Criterion for Orbital Hybridization and Charge Distribution in Chemical Bonds,Proc. Natl. Acad. Sci. USA 45, 1269-1273 (1959),by M. Karplus and D. M. Grant.

13. Angular Dependence of Electron-Coupled Proton Interactions in CH2 Groups,J. Chem. Phys. 31, 1278-1289 (1959),by H. S. Gutowsky, M. Karplus, and D. M. Grant.

14. Weak Interactions in Molecular Quantum Mechanics,Rev. Mod. Phys. 32, 455-460 (1960),by M. Karplus.

15. Note on the Internal-Rotation Barrier in Ethanic Compounds,J. Chem. Phys. 33, 316-317 (1960),by M. Karplus.

16. Theory of Proton Coupling Constants in Unsaturated Molecules,J. Am. Chem. Soc. 82, 4431 (1960),by M. Karplus.

17. "Average Energy Approximation" in Spin-Coupling Calculations,J. Chem. Phys. 33, 941-942 (1960),by M. Karplus.

18. The Analysis of Molecular Wave Functions by Nuclear Magnetic Resonance Spectroscopy,J. Phys. Chem. 64, 1793-1794 (1960),by M. Karplus.

19. Proton Spin Coupling by Pi Electrons,J. Chem. Phys. 33, 1842-1849 (1960),by M. Karplus.

20. Theory of Localized Contributions to the Chemical Shift. Application to Fluorobenzenes,J. Chem. Phys. 34, 1683-1692 (1961),by M. Karplus and T. P. Das.

21. Theoretical Interpretation of Carbon-13 Hyperfine Interactions in Electron Spin Resonance Spectra,J. Chem. Phys. 35, 1312-1323 (1961),by M. Karplus and G. K. Fraenkel.

22. Theory of the Spin and Charge Distribution in Aromatic Ion Radicals;Application to the Naphthalene Negative Ion,J. Chem. Phys. 35, 1873-1883 (1961),by J. C. Schug, T. H. Brown, and M. Karplus.

23. Magnetic Interactions in Lithium Hydride,J. Chem. Phys. 35, 2235-2236 (1961),by H. J. Kolker and M. Karplus.

24. Multicenter Integrals in Molecular Quantum Mechanics,J. Chem. Phys. 36, 550-551 (1962),I. Shavitt and M. Karplus.

25. Deuteron Quadrupole Coupling in Diatomic "Hydrides",J. Chem. Phys. 36, 960-965 (1962),by H. J. Kolker and M. Karplus.

26. Magnetic Properties of Hydrogen Fluoride. I. Rotational Moment,J. Chem. Phys. 36, 2275-2281 (1962),by T. P. Das and M. Karplus.

27. Magnetic Properties of Hydrogen Fluoride. II. Susceptibility,J. Chem. Phys. 36, 2786-2792 (1962),by R. P. Hurst, M. Karplus, and T. P. Das.

28. Comments on the Signs of Proton Coupling Constants,J. Am. Chem. Soc. 84, 2458 (1962),by M. Karplus.

29. Spin Resonance Spectra of Substituted Aromatic Ions; SuperpositionModel, J. Chem. Phys. 37, 330-339 (1962),by J. C. Schug, T. H. Brown, and M. Karplus.

30. Variation-Perturbation Approach to the Interaction of Radiation with Matter,J. Chem. Phys. 37, 2723-2724 (1962),by M. Karplus.

31. Constrained Molecular Wavefunctions: HF Molecule,J. Chem. Phys. 38, 44-48 (1963),by A. Mukherji and M. Karplus.

32. Multicenter Pi-Electron Integrals for the Benzene Molecule,J. Chem. Phys. 38, 1256-1257 (1963),by M. Karplus and I. Shavitt.

33. Magnetic Susceptibility of Diatomic Molecules,J. Chem. Phys. 38, 1263-1275 (1963),by H. J. Kolker and M. Karplus.

34. An Approach to the Internal Rotation Problem,J. Chem. Phys. 38, 1547-1552 (1963),by M. Karplus and R. G. Parr.

35. Spin Resonance Spectra of Substituted Aromatic Ions: Perturbation Model,J. Chem. Phys. 38, 1749-1758 (1963),by T. H. Brown, M. Karplus, and J. C. Schug.

36. Theory of Carbon NMR Chemical Shifts in Conjugated Molecules,J. Chem. Phys. 38, 2803-2807 (1963),by M. Karplus and J. A. Pople.

37. Ion Radicals of Methyl-Substituted Benzenes: Temperature Dependence of Spin and Charge Densities,J. Chem. Phys. 39, 1115-1122 (1963),by T. H. Brown and M. Karplus.

38. A Variation-Perturbation Approach to the Interaction of Radiation with Atoms and Molecules,J. Chem. Phys. 39, 1493-1506 (1963),by M. Karplus and H. J. Kolker.

39. Chemical Shifts in Xenon Fluorides,J. Chem. Phys. 39,1611-1612 (1963),by D. Lazdins, C. W. Kern, and M. Karplus.

40. Vicinal Proton Coupling in Nuclear Magnetic Resonance,J. Am. Chem. Soc. 85, 2870 (1963),by M. Karplus.

41. Electric Polarizability of Some Diatomic Molecules,J. Chem. Phys. 39, 2011-2016 (1963),by H. J. Kolker and M. Karplus.

42. Time-Dependent Variation-Perturbation Method for Many-Electron Systems,J. Chem. Phys. 39, 2997-3000 (1963),by M. Karplus and H. J. Kolker.

43. Potential Energy Surface for H3,J. Chem. Phys. 40, 1105-1115 (1964),by R. N. Porter and M. Karplus.

44. Analysis of Charge Distributions: Hydrogen Fluoride,J. Chem. Phys. 40, 1374-1389 (1964),by C. W. Kern and M. Karplus.

45. Orbital Following in the Methyl Radical,J. Chem. Phys. 40, 1593-1601 (1964),by D. M. Schrader and M. Karplus.

46. Dynamics of Reactive Collisions: The H+H2 Exchange Reaction,J. Chem. Phys. 40, 2033-2034 (1964),by M. Karplus, R. N. Porter, and R. D. Sharma.

47. Shielding Anisotropies in Xenon Fluorides,J. Chem. Phys. 40, 3738-3739 (1964),by M. Karplus, C. W. Kern, and D. Lazdins.

48. β-Proton Hyperfine Splittings in the Vinyl Radical,J. Chem. Phys. 41, 56-60 (1964),by F. J. Adrian and M. Karplus.

49. Refractive Index of the Hydrogen Molecule,J. Chem. Phys. 41, 880-883 (1964),by M. Karplus.

50. Theory of Nuclear Magnetic Shielding in Diatomic Molecules,J. Chem. Phys. 41, 1259-1266 (1964),by H. J. Kolker and M. Karplus.

51. Theoretical Investigations of Reactive Collisions in Molecular Beams: K+CH3I,J. Chem. Phys. 41, 1267-1277 (1964),by L. M. Raff and M. Karplus.

52. Van der Waals Forces in Atoms and Molecules,J. Chem. Phys. 41, 3955-3961 (1964),by H. J. Kolker and M. Karplus.

53. Nuclear Quadrupole Coupling in Polyatomic Molecules,J. Chem. Phys. 42, 1062-1071 (1965),by C. W. Kern and M. Karplus.

54. The Inductive Effect in the Toluene Anion Radical,J. Am. Chem. Soc. 87, 920 (1965),by D. Lazdins and M. Karplus.

55. Nuclear Quadrupole Interactions in Alkali Halide Molecules,J. Chem. Phys. 42, 2885-2891 (1965),by T. P. Das and M. Karplus.

56. Gaussian-Transform Method for Molecular Integrals. I. Formulation for Energy Integrals,J. Chem. Phys. 43, 398-414 (1965),by I. Shavitt and M. Karplus.

57. Gaussian-Transform Method for Molecular Integrals. II. Evaluation of Molecular Properties,J. Chem. Phys. 43, 415-429 (1965),by C. W. Kern and M. Karplus.

58. Electron Spin Resonance Studies of Deuterium Isotope Effects. A NovelResonance-Integral Perturbation,J. Am. Chem. Soc. 87, 5260 (1965),

by M. Karplus, R. G. Lawler, and G. K. Fraenkel.

59. Exchange Reactions with Activation Energy. I. Simple Barrier Potential for (H,H2),J. Chem. Phys. 43, 3259-3287 (1965),by M. Karplus, R. N. Porter, and R. D. Sharma.

60. Approximations to Hartree-Fock Perturbation Theory,J. Chem. Phys. 44, 505-514 (1966),by P. W. Langhoff, M. Karplus, and R. P. Hurst.

61. Theoretical Investigations of Reactive Collisions in Molecular Beams:K+CH3 I and Related Systems,J. Chem. Phys. 44, 1212-1229 (1966),by L. M. Raff and M. Karplus.

62. Spin Delocalization in the Allyl and Ethyl Radicals,J. Chem. Phys. 44, 1600-1611 (1966),by D. Lazdins and M. Karplus.

63. Distortional Effects on the Ethane Internal-Rotation Barrier,J. Chem. Phys. 44, 3033-3037 (1966),by O. J. Sovers and M. Karplus.

64. Studies of Zero-Field Splittings in Aromatic Molecules,J. Chem. Phys. 44, 4459-4469 (1966),by M. Godfrey, C. W. Kern, and M. Karplus.

65. Deuteron Quadrupole Coupling Constant in CH3D,J. Chem. Phys. 45, 1670-1673 (1966),by T. Caves and M. Karplus.

66. Calculation of One-Electron Properties for the Formaldehyde Molecule with the LCAO MOSCF Function of Foster and Boys,J. Chem. Phys. 45, 2793-2798 (1966),by W. H. Flygare, J. M. Pochan, G. I. Kerley, T. C. Caves,M. Karplus, S. Aung, R. M. Pitzer, and S. I. Chan.

67. Energy Dependence of Cross Sections for Hot Tritium Reactions with Hydrogen andDeuterium Molecules,J. Chem. Phys. 45, 3871-3873 (1966),by M. Karplus, R. N. Porter, and R. D. Sharma.

68. Quadrupole Moment of Ethane,J. Chem. Phys. 45, 3895-3896 (1966),by O. J. Sovers, M. Karplus, and C. W. Kern.

69. Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms withOriented Methyl Iodide Molecules,J. Am. Chem. Soc. 88, 5332 (1966),by M. Karplus and M. Godfrey.

70. Comparison of Valence-Bond and Molecular-Orbital Results for Some Ion-Radicals,J. Chem. Phys. 46, 870-875 (1967),by T. H. Brown and M. Karplus.

71. Spin Delocalization in Hydrocarbon Radicals, La Structure HyperfineMagnétique des Atomes et des Molécules 164, 271-282 (1966),Colloques Internationaux du Centre National de la Recherche Scientifique,by M. Karplus and D. Lazdins.

72. Deuterium Isotope Effects in the Electron Spin Resonance Spectra of Naphthalene Negative Ions,J. Chem. Phys. 47, 2149-2165 (1967),by R. G. Lawler, J. R. Bolton, M. Karplus, and G. K. Fraenkel.

73. Comment on the Interpretation of Hyperconjugation and Spin Delocalization in Organic Radicals,J. Chem. Phys. 47, 3098-3100 (1967),by J. P. Colpa, E. de Boer, D. Lazdins, and M. Karplus.

74. Vibrational vs. Translational Activation in the H2 ,H2 and H2 ,D2 Exchange Reactions,J. Am. Chem. Soc. 89, 5064 (1967),by K. Morokuma, L. Pedersen, and M. Karplus.

75. Bounds for van der Waals Coefficients from Padé Approximants,Phys. Rev. Letters 19, 1461-1463 (1967),by P. W. Langhoff and M. Karplus.

76. Quantum-Mechanical Study of H+H2 Reactive Scattering,Discussions of The Faraday Society 44 (1967),by M. Karplus and K. T. Tang.

77. Structural Implications of Reaction Kinetics,"Structural Chemistry and Molecular Biology: A Volume Dedicated to Linus Paulingby his Students, Colleagues, and Friends", A. Rich and N. Davidson, editors, 837-847(W. H. Freeman & Co., San Francisco, 1968),by M. Karplus.

78. Potential-Energy Surface for H3,J. Chem. Phys. 48, 2700-2713 (1968),by I. Shavitt, R. M. Stevens, F. L. Minn, and M. Karplus.

79. Structure of CH3 and CF3,J. Chem. Phys. 48, 4801-4802 (1968),by K. Morokuma, L. Pedersen, and M. Karplus.

80. Padé Approximant Calculation of the Nonretarded van der Waals Coefficients forTwo and Three Helium Atoms,Phys. Rev. 171, 70-74 (1968),by K. T. Tang and M. Karplus.

81. Magnetic Properties and Dipole Moment of CO,J. Chem. Phys. 49, 1094-1100 (1968),by R. M. Stevens and M. Karplus.

82. Quantum Theory of (H,H2) Scattering: Two-Body Potential and Elastic Scattering,J. Chem. Phys. 49, 1676-1692 (1968),by K. T. Tang and M. Karplus.

83. Methyl Group Inductive Effect in the Toluene Ions. Comparison of Hückel andExtended Hückel Theory,J. Am. Chem. Soc. 90, 6275-6281 (1968),by D. Purins and M. Karplus.

84. Theoretical Investigation of Reactive Collisions in Molecular Beams: K+Br2,J. Chem. Phys. 49, 3602-3609 (1968),by M. Godfrey and M. Karplus.

85. Bond-Function Analysis of Rotational Barriers: Ethane,J. Chem. Phys. 49, 2592-2599 (1968),by O. J. Sovers, C. W. Kern, R. M. Pitzer, and M. Karplus.

86. Symmetric H3: A Semiempirical and Ab Initio Study of a Simple Jahn-Teller System,J. Chem. Phys. 49, 5163-5178 (1968),by R. N. Porter, R. M. Stevens, and M. Karplus.

87. Multistructure Valence-Bond and Atoms-in-Molecules Calculations for LiF, F2, and F2-,J. Chem. Phys. 50, 478-488 (1969),by G. G. Balint-Kurti and M. Karplus.

88. Valence-Bond Bond-Order Formulation for Contact Nuclear Spin-Spin Coupling,J. Am. Chem. Soc. 91, 1-10 (1969),by M. Barfield and M. Karplus.

89. Spin Delocalization and Vibrational-Electronic Interaction in the Toluene Ion-Radicals,J. Chem. Phys. 50, 214-233 (1969),by D. Purins and M. Karplus.

90. Solvable Quantum-Mechanical Model of Three-Body Rearrangement Scattering,J. Chem. Phys. 50, 1119-1126 (1969),by K. T. Tang, B. Kleinman, and M. Karplus.

91. Proton Spin Coupling by Pi Electrons: Correction and Comments,J. Chem. Phys. 50, 3133 (1969),by M. Karplus.

92. Perturbed Hartree-Fock Theory. I. Diagrammatic Double-Perturbation Analysis,J. Chem. Phys. 50, 3649-3661 (1969),by T. C. Caves and M. Karplus.

93. Padé Summation of the Cauchy Dispersion Equation,J. Opt. Soc. Am. 59, 863-871 (1969),by P. W. Langhoff and M. Karplus.

94. Upper Bounds on Many-Channel Scattering Phase Shifts by an Adiabatic-Type Approximation,J. Chem. Phys. 51, 2726-2734 (1969),by R. B. Gerber and M. Karplus.

95. Collision Dynamics and the Statistical Theories of Chemical Reactions.I. Average Cross Section from Transition-State Theory,J. Chem. Phys. 51, 5193-5203 (1969),by K. Morokuma, B. C. Eu, and M. Karplus.

96. Asymptotic Expansion Method for Franck-Condon Factors of Morse Oscillators,J. Chem. Phys. 52, 783-785 (1970),by T. Y. Chang and M. Karplus.

97. Padé Approximants to the Normal Dispersion Expansion of Dynamic Polarizabilities,J. Chem. Phys. 52, 1435-1449 (1970),by P. W. Langhoff and M. Karplus.

98. Nonequilibrium Contributions to the Rate of Reaction. I. Perturbation of theVelocity Distribution Function,J. Chem. Phys. 52, 4262-4278 (1970),by B. Shizgal and M. Karplus.

99. Potential-Energy Surfaces,Rendiconti della Scuola Internazionale di Fisica "E. Fermi," XLIV Corso,C. Schlier, editor, 320-348 (Academic Press, New York, 1970),by M. Karplus.

100. Special Results of Trajectory Studies,

Rendiconti della Scuola Internazionale di Fisica "E. Fermi," XLIV Corso,C. Schlier, editor, 372-391 (Academic Press, New York, 1970),by M. Karplus.

101. Special Results of Theory: Distorted Waves,Rendiconti della Scuola Internazionale di Fisica "E. Fermi," XLIV Corso,C. Schlier, editor, 407-426 (Academic Press, New York, 1970),by M. Karplus.

102. Determination of the Phase of the Scattering Amplitude from the Differential Cross Section,Phys. Rev. D1, 998-1012 (1970),by R. B. Gerber and M. Karplus.

103. Relativistic Long-Range Interactions between Atoms and Molecules,J. Chem. Phys. 52, 4698-4700 (1970),by T. Y. Chang and M. Karplus.

104. Padé Approximants for Two- and Three-Body Dipole Dispersion Interactions,J. Chem. Phys. 53, 233-250 (1970),by P. W. Langhoff and M. Karplus.

105. Retarded van der Waals Interactions. I. Simple Atoms,J. Chem. Phys. 53, 2100-2106 (1970),by P. M. Getzin and M. Karplus.

106. Application of Padé Approximants to Dispersion Force and Optical Polarizability Computations,The Padé Approximant in Theoretical Physics,G. A. Baker and J. L. Gammel, editors, 41-97 (Academic Press, New York, 1970),by P. W. Langhoff and M. Karplus.

107. Approximate Self-Consistent-Field Study of the (NiF6)4- Cluster,

Phys. Rev. B3, 24-30 (1971),by B. Kleinman and M. Karplus.

108. Electronic Structure of Cyanide Complexes of Hemes and Heme Protein,J. Mol. Biol. 57, 93-115 (1971),by R. G. Shulman, S. H. Glarum, and M. Karplus.

109. Differential Cross Sections for D+H2: A Comparison with Experiment,J. Chem. Phys. 54, 5955-5957 (1971),by P. Brumer and M. Karplus.

110. Nonequilibrium Contributions to the Rate of Reactions. II. Isolated Multicomponent Systems,J. Chem. Phys. 54, 4345-4356 (1971),by B. Shizgal and M. Karplus.

111. Nonequilibrium Contribution to the Rate of Reaction. III. Isothermal Multicomponent Systems,J. Chem. Phys. 54, 4357-4362 (1971),by B. Shizgal and M. Karplus.

112. Ring Orientation in β-Ionone and Retinals,Proc. Natl. Acad. Sci. USA 68, 1289-1293 (1971),by B. Honig, B. Hudson, B. D. Sykes, and M. Karplus.

113. Implications of Torsional Potential of Retinal Isomers for Visual Excitation,Nature 229, 558-560 (1971),by B. Honig and M. Karplus.

114. Collision Dynamics and the Statistical Theories of Chemical Reactions.II. Comparison of Reaction Probabilities,

J. Chem. Phys. 55, 63-75 (1971),by K. Morokuma and M. Karplus.

115. Comparisons of Dispersion Force Bounding Methods with Applications to Anisotropic Interactions,J. Chem. Phys. 55, 2126-2145 (1971),by P. W. Langhoff, R. G. Gordon, and M. Karplus.

116. Potential Energy Surfaces for Simple Chemical Reactions: Li+F2 → LiF+F,Chem. Phys. Letters 11, 203-207 (1971),by G. G. Balint-Kurti and M. Karplus.

117. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections,J. Chem. Phys. 55, 4667-4668 (1971),by G. W. Koeppl and M. Karplus.

118. Quantum Theory of (H,H2) Scattering: Approximate Treatments of Reactive Scattering,Phys. Rev. A4, 1844-1858 (1971),by K. T. Tang and M. Karplus.

119. The Self-Consistent Random Phase Approximation,Chem. Phys. Letters 11, 450-453 (1971),by N. Ostlund and M. Karplus.

120. Comparison of Accurate Quantum-Mechanical Probabilities with Classical and Transition-StateTheory Results for the Collinear Exchange Reaction H+H2 → H2 +H,J. Chem. Phys. 55, 5832-5833 (1971),by D. J. Diestler and M. Karplus.

121. A Mathematical Model for Structure-Function Relationships in Hemoglobin,Biochem. Biophys. Res. Commun. 46, 855 (1972),by A. Szabo and M. Karplus.

122. On the Determination of the Phases of Electromagnetic Scattering Amplitudes from ExperimentalData,

J. Chem. Phys. 56, 1921-1936 (1972),by R. B. Gerber and M. Karplus.

123. Theoretical Studies of H+H2 Rotationally Inelastic Scattering,J. Chem. Phys. 56, 4930-4946 (1972),by G. Wolken, Jr., W. H. Miller, and M. Karplus.

124. A Test of the Closed-Shell Overlap-Repulsion Model for the Ethane Barrier,J. Am. Chem. Soc. 94, 5140 (1972),by R. M. Stevens and M. Karplus.

125. On the Origin of a Low-Lying Forbidden Transition in Polyenes and Related Molecules,Chem. Phys. Letters 14, 305-309 (1972),by K. Schulten and M. Karplus.

126. Asqects of Time-Dependent Perturbation Theory,Rev. Mod. Phys. 44, 602-644 (1972),by P. W. Langhoff, S. T. Epstein, and M. Karplus.

127. Calculation of Ground and Excited State Potential Surfaces of Conjugated Molecules.I. Formulation and Parametrization,J. Am. Chem. Soc. 94, 5612-5625 (1972),by A. Warshel and M. Karplus.

128. The Frequency-Dependent Polarizability of Hydrogen-Like Atoms,Mol. Phys. 24, 349-355 (1972),

by P. M. Getzin and M. Karplus.

129. Nuclear Magnetic Resonance Determination of the Angle ϕ in Peptides,Proc. Natl. Acad. Sci. USA 69, 3204-3206 (1972),by S. Karplus and M. Karplus.

130. Vibrational Structure of Electronic Transitions in Conjugated Molecules,Chem. Phys. Letters 17, 7-14 (1972),by A. Warshel and M. Karplus.

131. A Mathematical Model for Structure-Function Relations in Hemoglobin,J. Mol. Biol. 72, 163-197 (1972),by A. Szabo and M. Karplus.

132. Trajectory Analysis of Transition States, in Reaction Transition States,J. E. DuBois, editor, 279-288 (Gordon & Breach, Paris, 1972),by M. Karplus.

133. The Water Molecule, inWater, A Comprehensive Treatise, I,F. Franks, editor, 21-94 (Plenum Publishing Corp., New York, 1972),by C. W. Kern and M. Karplus.

134. Interpretation of the Binding of Carbon Monoxide to Hemoglobin UnderPhotodissociating Conditions,Proc. Natl. Acad. Sci. USA 70, 673-674 (1973),by A. Szabo and M. Karplus.

135. Perturbation Theory and Ionic Models for Alkali Halide Systems. I. Diatomics,J. Chem. Phys. 58, 3903-3918 (1973),by P. Brumer and M. Karplus.

136. Convergence of Valence Bond and Molecular Orbital Theories,Mol. Phys. 25, 921-936 (1973),by W. J. Campion and M. Karplus.

137. Collision Complex Dynamics in Alkali Halide Exchange Reactions,Faraday Soc. Discussions 55, 80-91 (1973),by P. Brumer and M. Karplus.

138. Dynamics of Organic Reactions,J. Am. Chem. Soc. 95, 8160-8164 (1973),by I.S.Y. Wang and M. Karplus.

139. Structure and Function of Hemoglobin, Proc. Rbt. A. Welch FoundationConf. on Chem. Res. XVI. Theoretical Chemistry, 121-158 (1973),by M. Karplus.

140. Theoretical Studies of H+H2 Reactive Scattering,J. Chem. Phys. 60, 351-367 (1974),by G. Wolken, Jr. and M. Karplus.

141. Conformation of Retinal Isomers,Biochemistry 13, 970-981 (1974),by R. Rowan III, A. Warshel, B. D. Sykes, and M. Karplus.

142. Quantum Mechanics of Simple Chemical Reactions,The World of Quantum Chemistry,R. Daudel and B. Pullman, editors, 101-111 (D. Reidel Pub. Co., Dordrecht-Holland, 1974),by M. Karplus.

143. Atoms-in-Molecules, inOrbital Theories of Molecules and Solids,N. H. March, editor, 250-310 (Clarendon Press, Oxford, 1974),by G. G. Balint-Kurti and M. Karplus.

144. Calculation of ππ* Excited State Conformations and Vibronic Structure ofRetinal and Related Molecules,J. Am. Chem. Soc. 96, 5677-5689 (1974),by A. Warshel and M. Karplus.

145. Isotope Effect on the Hyperfine Splittings of the Deuteriobenzene Anions: An Exampleof the Dynamic Jahn-Teller Effect,J. Chem. Phys. 62, 320-332 (1975),by D. Purins and M. Karplus.

146. Analysis of Cooperativity in Hemoglobin. Valency Hybrids, Oxidations,and Methemoglobin Replacement Reactions,Biochemistry 14, 931-940 (1975),by A. Szabo and M. Karplus.

147. Theoretical Studies of the Visual Chromophore,Acc. Chem. Res. 8, 92-100 (1975),by B. Honig, A. Warshel, and M. Karplus.

148. Valence-Bond Approach to Conservation of Symmetry in Concerted Reactions,J. Am. Chem. Soc. 97, 2645-2654 (1975),by D. M. Silver and M. Karplus.

149. Sidechain Torsional Potentials and Motion of Amino Acids in Proteins:Bovine Pancreatic Trypsin Inhibitor,Proc. Natl. Acad. Sci. USA 72, 2002-2006 (1975),by B. R. Gelin and M. Karplus.

150. Possible Influence of a Low-Lying "Covalent" Excited State on theAbsorption Spectrum and Photoisomerization of 11-Cis Retinal,Chem. Phys. Letters 31, 451-454 (1975),by R. R. Birge, K. Schulten, and M. Karplus.

151. Correlation Energy Contribution to the Ammonia Inversion Barrier,Chem. Phys. Letters 31, 455-461 (1975),by N. C. Dutta and M. Karplus.

152. Semiclassical Trajectory Approach to Photoisomerization,Chem. Phys. Letters 32, 11-17 (1975),by A. Warshel and M. Karplus.

153. Role of Structural Flexibility in Conformational Calculations.Application toAcetylcholine and β-Methylacetylcholine,J. Am. Chem. Soc. 97, 6996-7006 (1975),by B. R. Gelin and M. Karplus.

154. Comment: Reinterpretation of Hexatriene Spectrum and Comparison with Theory,J. Chem. Phys. 63, 5507-5508 (1975),by M. Karplus, R. M. Gavin, Jr., and S. A. Rice.

155. Analysis of the Interaction of Organic Phosphates with Hemoglobin,Biochemistry 15, 2869-2877 (1976),by A. Szabo and M. Karplus.

156. The Enumeration of Goldstone Diagrams in Many-Body Perturbation Theory,

J. Chem. Phys. 64, 1596-1603 (1976),by P. J. Rossky and M. Karplus.

157. Many-Body Perturbation Theory Applied to Molecules: Analysis and Correlation Energy Calculationfor Li2, N2, and H3,J. Chem. Phys. 64, 2461-2659 (1976),by D. L. Freeman and M. Karplus.

158. The Calculation of One-Electron Properties from Xα Multiple Scattering Wavefunctions,Chem. Phys. Letters 39, 33-38 (1976),by D. A. Case and M. Karplus.

159. Protein-folding Dynamics,Nature 260, 404-406 (1976),by M. Karplus and D. L. Weaver.

160. Correlation Effects in the Spectra of Polyenes,J. Chem. Phys. 64, 4422-4441 (1976),by K. Schulten, I. Ohmine, and M. Karplus.

161. Perturbation Theory and Ionic Models for Alkali Halide Systems. II. Dimers,J. Chem. Phys. 64, 5165-5178 (1976),by P. Brumer and M. Karplus.

162. The Hinge-Bending Mode in Lysozyme,Nature 262, 325-326 (1976),by J. A. McCammon, B. R. Gelin, M. Karplus, and P. G. Wolynes.

163. Dynamics of Folded Proteins,Nature 267, 585-590 (1977),by J. A. McCammon, B. R. Gelin, and M. Karplus.

164. Mechanism of Tertiary Structural Change in Hemoglobin,Proc. Natl. Acad. Sci. USA 74, 801-805 (1977),by B. R. Gelin and M. Karplus.

165. Nature of the Iron-Oxygen Bond in Oxyhemoglobin,J. Am. Chem. Soc. 99, 6103-6105 (1977),by B. H. Huynh, D. A. Case, and M. Karplus.

166. Excitation Operators and the Extended Random-Phase Approximation. I. Theory,Phys. Rev. A16, 807-821 (1977),by A. C. Lasaga and M. Karplus.

167. Convergence of the Valence-Bond Calculation for Methane,Mol. Phys. 34, 1483-1492 (1977),by M. Raimondi, W. Campion, and M. Karplus.

168. Xα Multiple Scattering Calculations on Copper Porphine,J. Am. Chem. Soc. 99, 6182-6194 (1977),by D. A. Case and M. Karplus.

169. Internal Motions of Antibody Molecules,Nature 268, 765-766 (1977),by J. A. McCammon and M. Karplus.

170. Model Perturbation Theoretic Calculations with Finite Continuum Basis Sets,J. Chem. Phys. 67, 5419-5427 (1977),by P. J. Rossky and M. Karplus.

171. Renormalized Configuration Interaction Method for Electron Correlationin the Excited States of Polyenes,J. Chem. Phys. 68, 2298-2318 (1978),by I. Ohmine, M. Karplus, and K. Schulten.

172. Stereochemistry of Carbon Monoxide Binding to Myoglobin and Hemoglobin,J. Mol. Biol. 123, 697-701 (1978),by D. A. Case and M. Karplus.

173. Structural Aspects of Hemoglobin Function,Biochemical and Clinical Aspects of Hemoglobin Abnormalities,W. S. Caughey, editor, 515-525 (Academic Press, 1978),by M. Karplus.

174. Protein Structural Fluctuations During a Period of 100 ps,Nature 277, 578 (1979),by M. Karplus and J. A. McCammon.

175. Picosecond Dynamics of Tyrosine Side Chains in Proteins,Biochemistry 18, 927-942 (1979),by J. A. McCammon, P. G. Wolynes, and M. Karplus.

176. Side-Chain Torsional Potentials: Effect of Dipeptide, Protein, and Solvent Environment,Biochemistry 18, 1256-1268 (1979),by B. R. Gelin and M. Karplus.

177. Solvation. A Molecular Dynamics Study of a Dipeptide in Water,J. Am. Chem. Soc. 101, 1913-1937 (1979),by P. J. Rossky and M. Karplus.

178. A Model for the Simulation of an Aqueous Dipeptide Solution,Biopolymers 18, 825-854 (1979),by P. J. Rossky, M. Karplus, and A. Rahman.

179. Diffusion-Collision Model for Protein Folding,Biopolymers 18, 1421-1437 (1979),by M. Karplus and D. L. Weaver.

180. Excitation Operators and the Extended Random Phase Approximation. II. Applications,J. Chem. Phys. 71, 1218-1234 (1979),by A. C. Lasaga and M. Karplus.

181. Diffusive Langevin Dynamics of Model Alkanes,Chem. Phys. Letters 65, 4-11 (1979),by R. M. Levy, M. Karplus, and J. A. McCammon.

182. Binding of Oxygen and Carbon Monoxide to Hemoglobin. An Analysis of theGround and Excited States,J. Am. Chem. Soc. 101, 4433-4453 (1979),by D. A. Case, B. H. Huynh, and M. Karplus.

183. Dynamics of Activated Processes in Globular Proteins,Proc. Natl. Acad. Sci. USA 76, 3585-3589 (1979),by J. A. McCammon and M. Karplus.

184. Vibrational Approach to the Dynamics of an α-Helix,Biopolymers 18, 2465-2495 (1979),by R. M. Levy and M. Karplus.

185. Dynamics of Ligand Binding to Heme Proteins,

J. Mol. Biol. 132, 343-368 (1979),by D. A. Case and M. Karplus.

186. Calculation of One-Electron Properties of LiH from Xα Multiple-Scattering Wave Functions,J. Chem. Phys. 72, 7-19 (1980),by M. Cook and M. Karplus.

187. Generalized Perturbed Hartree-Fock Theory,J. Chem. Phys. 72, 6085-6101 (1980),by P. J. Rossky and M. Karplus.

188. Solvation: A Molecular Dynamics Study of a Dipeptide in Water,ACS Symposium Series 127, Water in Polymers, 23-42 (1980),by M. Karplus and P. J. Rossky.

189. Dynamics of Tyrosine Ring Rotations in a Globular Protein,Biopolymers 19, 1375-1405 (1980),by J. A. McCammon and M. Karplus.

190. Molecular Dynamics of Ferrocytochrome c,Nature 286, 304-305 (1980),by S. H. Northrup, M. R. Pear, J. A. McCammon, and M. Karplus.

191. Simulation of Protein Dynamics,Ann. Rev. Phys. Chem. 31, 29-45 (1980),by J. A. McCammon and M. Karplus.

192. A Method for Constrained Energy Minimization of Macromolecules,J. Comp. Chem. 1, 266-274 (1980),by W. F. van Gunsteren and M. Karplus.

193. Application of Xα Multiple-Scattering Theory to Planar Organic Molecules: One-ElectronProperties and Ionization Potentials of Benzene, Pyridine, Pyrazine, Pyrrole, and Imidazole,J. Chem. Phys. 73, 3294-3313 (1980),by D. A. Case, M. Cook, and M. Karplus.

194. Proton NMR Studies of the Association and Folding of Glucagon in Solution,FEBS Letters 119, 265-270 (1980),by M. E. Wagman, C. M. Dobson, and M. Karplus.

195. A Conformational Isomer of Bovine Pancreatic Trypsin Inhibitor Protein Produced by Refolding,Nature 286, 630-632 (1980),by D. J. States, C. M. Dobson, M. Karplus, and T. E. Creighton.

196. Helix-Coil Transitions in a Simple Polypeptide Model,Biopolymers 19, 2033-2045 (1980),by J. A. McCammon, S. H. Northrup, M. Karplus, and R. M. Levy.

197. Internal Mobility of Ferrocytochrome c,Nature 287, 659-660 (1980),by S. H. Northrup, M. R. Pear, J. A. McCammon, M. Karplus, and T. Takano.

198. Photodynamics of Polyenes: The Effect of Electron Correlation on Potential Surfaces,J. Chem. Phys. 73, 5230-5243 (1980),by A. C. Lasaga, R. J. Aerni, and M. Karplus.

199. Spin Dependent Properties of Perturbed Wave Functions: An AnalyticComparison of the Exact, UHF, and Spin-Projected UHF States,J. Chem. Phys. 73, 6196-6214 (1980),by P. J. Rossky and M. Karplus.

200. Molecular Dynamics Studies of NMR Relaxation in Proteins,Biophys. J. 32, 628-630 (1980),by R. M. Levy, M. Karplus, and J. A. McCammon.

201. The Internal Dynamics of Globular Proteins, CRCCrit. Rev. Biochem. 9, 293-350 (1981),by M. Karplus and J. A. McCammon.

202. Internal Dynamics of Proteins - Short Time and Long Time Motions of Aromatic Sidechains in PTI,Biophys. J. 32, 603-618 (1980),by M. Karplus, B. R. Gelin, and J. A. McCammon.

203. Increase of 13C NMR Relaxation Times in Proteins due to Picosecond Motional Averaging,J. Am. Chem. Soc. 103, 994-996 (1981),by R. M. Levy, M. Karplus, and J. A. McCammon.

204. Method for Estimating the Configurational Entropy of Macromolecules,Macromolecules 14, 325-332 (1981),by M. Karplus and J. N. Kushick.

205. Solvation of a Dipeptide by Water,Ann. NY Acad. Sci. 367, 151-161 (1981),by M. Karplus and P. J. Rossky.

206. Correlated Helix-Coil Transitions in Polypeptides,Biopolymers 20, 629-632 (1981),by M. R. Pear, S. H. Northrup, J. A. McCammon, M. Karplus, and R. M. Levy.

207. Aspects of Protein Dynamics,Ann. NY Acad. Sci. 367, 407-418 (1981),by M. Karplus.

208. Pressure Dependence of Aromatic Ring Rotations in Proteins: A Collisional Interpretation,FEBS Letters 131, 34-36 (1981),by M. Karplus and J. A. McCammon.

209. Dynamics of Proteins,Biomolecular Stereodynamics II, R. H. Sarma, editor, 211-228 (Adenine Press, New York, 1981),by M. Karplus.

210. NMR Relaxation Parameters in Molecules with Internal Motion: Exact LangevinTrajectory Results Compared with Simplified Relaxation Models,J. Am. Chem. Soc. 103, 5998-6011 (1981),by R. M. Levy, M. Karplus, and P. G. Wolynes.

211. Effect of Constraints, Solvent and Crystal Environment on Protein Dynamics,Nature 293, 677-678 (1981),by W. F. van Gunsteren and M. Karplus.

212. The Calculation of Two-Electron Properties from Multiple-Scattering Xα Wavefunctions,Chem. Phys. Letters 84, 565-570 (1981),by M. Cook and M. Karplus.

213. Molecular Dynamics of Ferrocytochrome c: Magnitude and Anisotropy of Atomic Displacements,J. Mol. Biol. 153, 1087-1109 (1981),by S. H. Northrup, M. R. Pear, J. D. Morgan, J. A. McCammon, and M. Karplus.

214. Molecular Dynamics of an α-Helical Polypeptide: TemperatureDependence and Deviation from Harmonic Behavior,

Proc. Natl. Acad. Sci. USA 79, 1346-1350 (1982),by R. M. Levy, D. Perahia, and M. Karplus.

215. Fluctuations and Averaging of Proton Chemical Shifts in the Bovine Pancreatic Trypsin Inhibitor,Biochemistry 21, 1118-1125 (1982), byJ. C. Hoch, C. M. Dobson, and M. Karplus.

216. Correlation Effects in the Excited States of Polydiacetylene Models,Chem. Phys. Letters 88, 171-176 (1982),by U. Dinur and M. Karplus.

217. Protein Dynamics in Solution and in a Crystalline Environment: A Molecular Dynamics Study,Biochemistry 21, 2259-2274 (1982),by W. F. van Gunsteren and M. Karplus.

218. Dynamics of Proteins,Berichte der Bunsen-Gesellschaft für Physikalische Chemie 86, 386-395 (1982),by M. Karplus.

219. Dipolar NMR Relaxation of Nonprotonated Aromatic Carbons inProteins: Structural and Dynamical Effects,Biophys. J. 39, 107-113 (1982),by R. M. Levy, C. M. Dobson, and M. Karplus.

220. Dynamical Theory of Activated Processes in Globular Proteins,Proc. Natl. Acad. Sci. USA 79, 4035-4039 (1982),by S. H. Northrup, M. R. Pear, C.-Y. Lee, J. A. McCammon, and M. Karplus.

221. Extended Wave Packet Dynamics: Exact Solution for Collinear Atom, Diatomic Molecule Scattering,Chem. Phys. Letters 90, 301-305 (1982),by R. D. Coalson and M. Karplus.

222. Time Dependence of Atomic Fluctuations in Proteins: Analysis of Local andCollective Motions in Bovine Pancreatic Trypsin Inhibitor,Biochemistry 21, 5230-5241 (1982),by S. Swaminathan, T. Ichiye, W. F. van Gunsteren, and M. Karplus.

223. Heme-Iron Ligand Binding,Hemoglobin and Oxygen Binding, C. Ho, editor, 3-11 (Elsevier North Holland, Inc., 1982),by M. Karplus.

224. Effect of Constraints on the Dynamics of Macromolecules,Macromolecules 15, 1528-1544 (1982),by W. F. van Gunsteren and M. Karplus.

225. Dynamics of Proteins,Structure, Dynamics, Interactions and Evolution of Biological Macromolecules,C. Hélène, editor, 253-269 (D. Reidel Publishing Co., 1983),by M. Karplus.

226. Equilibrium Geometry and Dynamics of the Valence Excited States of 1,3-Butadiene,J. Chem. Phys. 87, 924-932 (1983),by U. Dinur, R. J. Hemley, and M. Karplus.

227. CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations,J. Comp. Chem. 4, 187-217 (1983),by B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus.

228. Dynamics of Proteins: Elements and Function,Ann. Rev. Biochem. 53, 263-300 (1983),

by M. Karplus and J. A. McCammon.

229. Fluorescence Depolarization of Tryptophan Residues in Proteins: A Molecular Dynamics Study,Biochemistry 22, 2884-2893 (1983),by T. Ichiye and M. Karplus.

230. Trajectory Studies of NMR Relaxation in Flexible Molecules,ACS Advances in Chemistry Series: Molecular-Based Study of Fluids,J. M. Haile and G. A. Mansoori, editors, 445-468 (American Chemical Society, 1983),by R. M. Levy and M. Karplus.

231. The Dynamic Picture of Protein Structure,Acc. Chem. Res. 16, 187-193 (1983),by J. A. McCammon and M. Karplus.

232. Solution NMR Studies of Intact Lambda Repressor,J. Biomolecular Struc. & Dynamics 1, 151-157 (1983),by M. A. Weiss, D. J. Patel, R. T. Sauer, and M. Karplus.

233. Dynamics of DNA Oligomers,J. Biomolecular Struc. & Dynamics 1, 231-252 (1983),by B. Tidor, K. K. Irikura, B. R. Brooks, and M. Karplus.

234. Xα Multiple-Scattering Calculations on Iron (II) Porphine,J. Chem. Phys. 79, 2881-2892 (1983),by S. F. Sontum, D. A. Case, and M. Karplus.

235. Harmonic Dynamics of Proteins: Normal Modes and Fluctuations inBovine Pancreatic Trypsin Inhibitor,Proc. Natl. Acad. Sci. USA 80, 6571-6575 (1983),by B. R. Brooks and M. Karplus.

236. Deformable Stochastic Boundaries in Molecular Dynamics,J. Chem. Phys. 79, 6312-6325 (1983),by C. L. Brooks III and M. Karplus.

237. Generalized Quantum Liouville Equation: Its Solution by Wave Packet Dynamics,J. Chem. Phys. 79, 6150-6161 (1983),by R. D. Coalson and M. Karplus.

238. Structure-Specific Model of Hemoglobin Cooperativity,Proc. Natl. Acad. Sci. USA 80, 7055-7059 (1983),by A. W.-M. Lee and M. Karplus.

239. Molecular Anatomy of the Antibody Binding Site,J. Biol. Chem. 258, 14433-14437 (1983),by J. Novotny, R. E. Bruccoleri, J. Newell, D. Murphy, E. Haber, and M. Karplus.

240. Hemoglobin Tertiary Structural Change on Ligand Binding: Its Role in the Co-operative Mechanism,J. Mol. Biol. 171, 489-559 (1983),by B. R. Gelin, A. W.-M. Lee, and M. Karplus.

241. Local and Collective Motions in Protein Dynamics,Mobility and Function in Proteins and Nucleic Acids,Ciba Foundation Symposium 93, 271-283 (Pitman Books Ltd., London, 1983),by S. Swaminathan, T. Ichiye, W. F. van Gunsteren, and M. Karplus.

242. Two Dimensional 1H NMR Study of the λ Operator Site OL1:A Sequential Assignment Strategy and its Application,Proc. Natl. Acad. Sci. USA 81, 130-134 (1984),

by M. A. Weiss, D. J. Patel, R. T. Sauer, and M. Karplus.

243. Vibrational Analysis of the Lowest 1Bu+ State of trans, trans 1,3,5,7-octatetraene,

J. Chem. Phys. 80, 23-30 (1984),by B. E. Kohler, T. A. Spiglanin, R. J. Hemley, and M. Karplus.

244. Stochastic Boundary Conditions for Molecular Dynamics Simulations of ST2 Water,Chem. Phys. Letters 105, 495-500 (1984),by A. T. Brünger, C. L. Brooks III, and M. Karplus.

245. Motional Averaging of Proton Nuclear Overhauser Effects in Proteins.Predictions from a Molecular Dynamics Simulation of Lysozyme,J. Am. Chem. Soc. 106, 1923-1930 (1984),by E. T. Olejniczak, C. M. Dobson, R. M. Levy, and M. Karplus.

246. A New Two-Disulphide Intermediate in the Refolding of Reduced Bovine Pancreatic Trypsin Inhibitor,J. Mol. Biol. 174, 411-418 (1984),by D. J. States, C. M. Dobson, T. E. Creighton, and M. Karplus.

247. 1H-NMR Study of the λ Operator Site OL1: Assignment of the Imino and Adenine H2 Resonances,Nucleic Acids Research 12, 4035-4047 (1984),by M. A. Weiss, D. J. Patel, R. T. Sauer, and M. Karplus.

248. NMR Characterization of DNA: Assignment of Major Groove Sugar Protonsof the λ-Phage Operator Site OL1 by Two-Dimensional NOE and J-Correlated Spectra,J. Am. Chem. Soc. 106, 4269-4270 (1984),by M. A. Weiss, D. J. Patel, R. T. Sauer, and M. Karplus.

249. Diffusion-Collision Model for the Folding Kinetics of the λ-Repressor Operator-Binding Domain,J. Biomol. Struct. Dyns. 1, 1243-1255 (1984),by D. Bashford, D. L. Weaver, and M. Karplus.

250. New Sum Rules for Electronic Absorption Spectra,J. Chem. Phys. 81, 2891-2896 (1984),by R. D. Coalson and M. Karplus.

251. Evaluation of the Configurational Entropy for Proteins: Application toMolecular Dynamics Simulations of an α-Helix,Macromolecules 17, 1370-1374 (1984),by R. M. Levy, J. Kushick, D. Perahia, and M. Karplus.

252. Amino-Terminal Arm of the λ Repressor: A 1H NMR Study,Biochemistry 23, 5090-5095 (1984),by M. A. Weiss, R. T. Sauer, D. J. Patel, and M. Karplus.

253. An Analysis of Incorrectly Folded Protein Models: Implications for Structure Predictions,J. Mol. Biol. 177, 787-818 (1984),by J. Novotny, R. E. Bruccoleri, and M. Karplus.

254. Brownian Dynamics Simulations: Statistical Error of Correlation Functions,J. Chem. Phys. 81, 6106-6118 (1984),by S. Lee and M. Karplus.

255. Dynamics of Proteins,Adv. Biophys. 18, 165-190 (1984),by M. Karplus.

256. The Temperature Dependence of Protein Structure and Mobility,Transactns. Amer. Crystallographic Assoc. 20, 109-122 (1984),by D. Ringe, J. Kuriyan, G. A. Petsko, M. Karplus, H. Frauenfelder, R. F. Tilton, and I. D. Kuntz.

257. Electronic Structure of the MoFe3S4(SH)63-Ion,

J. Am. Chem. Soc. 107, 257-259 (1985),by M. Cook and M. Karplus.

258. Solution Conformation of a Heptadecapeptide Comprising the DNA Binding Helix F of theCyclic AMP Receptor Protein of Escherichia coli: Combined Use of 1H Nuclear Magnetic

Resonanceand Restrained Molecular Dynamics,J. Mol. Biol. 186, 435-455 (1985),by G. M. Clore, A. M. Gronenborn, A. T. Brünger, and M. Karplus.

259. Theoretical Study of the Ground and Excited Singlet States of Styrene,J. Am. Chem. Soc. 107, 836-844 (1985),by R. J. Hemley, U. Dinur, V. Vaida, and M. Karplus.

260. Role of Electrostatics in the Structure, Energy, and Dynamics of Biomolecules:A Model Study of N-Methylalanylacetamide,J. Am. Chem. Soc. 107, 1166-1173 (1985),by B. M. Pettitt and M. Karplus.

261. Construction of a Model for the Three-Dimensional Structure of Human Renal Renin,Hypertension 7, 13-26 (1985),by W. Carlson, M. Karplus, and E. Haber.

262. Structure of Proteins with Single-Site Mutations: A Minimum Perturbation Approach,Proc. Natl. Acad. Sci. USA 82, 1697-1700 (1985),by H. H.-L. Shih, J. Brady, and M. Karplus.

263. Active Site Dynamics in Protein Molecules: A Stochastic Boundary Molecular-Dynamics Approach,Biopolymers 24, 843-865 (1985),by C. L. Brooks III, A. T. Brünger, and M. Karplus.

264. The Singlet States of Styrene. Theoretical Vibrational Analysis of the Ultraviolet Spectrum,J. Chem. Phys. 82, 5379-5397 (1985),by R. J. Hemley, D. G. Leopold, V. Vaida, and M. Karplus.

265. Restraints in Temperature-Factor Refinement for Macromolecules:An Evaluation by Molecular Dynamics,Acta Cryst. B41, 191-201 (1985),by H.-A. Yu, M. Karplus, and W. A. Hendrickson.

266. The Potential of Mean Force Between Polyatomic Molecules in Polar Molecular Solvents,J. Chem. Phys. 83, 781-789 (1985),by B. M. Pettitt and M. Karplus.

267. Dynamic Aspects of Protein Structure,Ann. NY Acad. Sci. 439, 107-123 (1985),by M. Karplus.

268. Vicinal Coupling Constants and Protein Dynamics,Biochemistry 24, 3831-3841 (1985),by J. C. Hoch, C. M. Dobson, and M. Karplus.

269. Normal Modes for Specific Motions of Macromolecules: Application tothe Hinge-Bending Mode of Lysozyme,Proc. Natl. Acad. Sci. USA 82, 4995-4999 (1985),by B. R. Brooks and M. Karplus.

270. Transition from B to Z DNA: Contribution of Internal Fluctuations to the Configurational EntropyDifference,Science 229, 571-572 (1985),by K. K. Irikura, B. Tidor, B. R. Brooks, and M. Karplus.

271. Molecular Dynamics of Myoglobin at 298°K: Results from a 300 ps Computer Simulation,Biophys. J. 48, 509-518 (1985),by R. M. Levy, R. P. Sheridan, J. W. Keepers, G. S. Dubey, S. Swaminathan, and M. Karplus.

272. Configuration Entropy of the Alanine Dipeptide in Vacuum and in Solution: A Molecular DynamicsStudy,J. Am. Chem. Soc. 107, 6103-6105 (1985),by J. Brady, and M. Karplus.

273. The Potential of Mean Force Surface for the Alanine Dipeptide in Aqueous Solution: A TheoreticalApproach,Chem. Phys. Letters 121, 194-201 (1985),by B. M. Pettitt and M. Karplus.

274. Domain Association in Immunoglobulin Molecules: The Packing of Variable Domains,J. Mol. Biol. 186, 651-663 (1985),by C. Chothia, J. Novotny, R. E. Bruccoleri, and M. Karplus.

275. Structural and Energetic Effects of Truncating Long Ranged Interactions in Ionic and Polar Fluids,J. Chem. Phys. 83, 5897-5908 (1985),by C. L. Brooks III, B. M. Pettitt, and M. Karplus.

276. Chain Closure with Bond Angle Variations,Macromolecules 18, 2767-2773 (1985),by R. E. Bruccoleri, and M. Karplus.

277. Active Site Dynamics of Ribonuclease,Proc. Natl. Acad. Sci. USA 82, 8458-8462 (1985),by A. T. Brünger, C. L. Brooks III, and M. Karplus.

278. Electronic Structure of the MoFe3S4(SH)63-Ion: A Broken-Symmetry Metal-Sulfur Cluster,

J. Chem. Phys. 83, 6344-6366 (1985),by M. Cook and M. Karplus.

279. Molecular Dynamics of Biomolecules: An Introductory Overview,Molecular Dynamics and Protein Structure,J. Hermans, editor, 1-2 (Proceedings of Workshop at U. North Carolina, 1985),by M. Karplus.

280. Molecular Dynamics with Stochastic Boundaries: Application to the Active Site of Proteins inSolution,Molecular Dynamics and Protein Structure,J. Hermans, editor, 16-17 (Proceedings of Workshop at U. North Carolina, 1985),by A. T. Brünger, C. L. Brooks III, and M. Karplus.

281. Entropy of Macromolecules,Molecular Dynamics and Protein Structure,J. Hermans, editor, 47-49 (Proceedings of Workshop at U. North Carolina, 1985),by M. Karplus, J. Brady, B. R. Brooks, J. Kushick, and B. M. Pettitt.

282. Incorrectly Folded Protein Models: Studies by Energy Minimization and Quenched Dynamics,Molecular Dynamics and Protein Structure,J. Hermans, editor, 156-160 (Proceedings of Workshop at U. North Carolina, 1985),by J. Novotny, B. E. Bruccoleri, and M. Karplus.

283. Molecular Dynamics Simulation of the Anticodon Arm of Phenylalanine Transfer RNA,Proceedings of the NATO Advanced Research Workshop,P. van Knippenberg and C. W. Hilbers, editors (Plenum Press, 1985),by L. Nilsson and M. Karplus.

284. Protein-Protein Interactions in DNA Recognition. Proton Nuclear Magnetic Resonance Studies of ±lcI Repressors Genetically Altered by Site-Directed Mutagenesis,Biophys. J. 49, 29-33 (1986),by M. A. Weiss, R. Stearman, A. Jeitler-Nilsson, M. Karplus, and R. T. Sauer.

285. Low-Frequency Modes in Proteins: Use of the Effective-Medium Approximation to Interpret theFractal Dimension Observed in Electron-Spin Relaxation Measurements,Phys. Rev. Letters 56, 394-397 (1986),by R. Elber and M. Karplus.

286. The Dynamics of Proteins,Scientific American 254, 42-51 (1986),by M. Karplus and J. A. McCammon.

287. Spatially Constrained Minimization of Macromolecules,J. Comp. Chem. 7, 165-175 (1986),by R. E. Bruccoleri, and M. Karplus.

288. Low Frequency Dynamics of Proteins Studied by Neutron Time-of-Flight Spectroscopy,Physica 136B, 256-259 (1986),by S. Cusack, J. Smith, J. Finney, M. Karplus, and J. Trewhella.

289. Structure Refinement of Oligonucleotides by Molecular Dynamics with Nuclear Overhauser EffectInterproton Distance Restraints: Application to 5′ d(C-G-T-A-C-G)2,J. Mol. Biol. 188, 455-475 (1986),by L. Nilsson, G. M. Clore, A. M. Gronenborn, A. T. Brünger, and M. Karplus.

290. Genetic Methods in High-Resolution NMR Studies of Proteins,NMR in the Life Sciences, E. M. Bradbury and C. Nicolini, editors, 37-48Plenum Publishing Corp., 1986),by M. A. Weiss, A. Jeitler-Nilsson, N. J. Fischbein, M. Karplus, and R. T. Sauer.

291. Effect of Anisotropy and Anharmonicity on Protein Crystallographic Refinement: An Evaluation byMolecular Dynamics,J. Mol. Biol. 190, 227-254 (1986),by J. Kuriyan, G. A. Petsko, R. M. Levy, and M. Karplus.

292. Molecular Dynamics Simulations of Native and Substrate-bound Lysozyme,J. Mol. Biol. 190, 455-479 (1986),by C. B. Post, B. R. Brooks, M. Karplus, C. M. Dobson, P. J. Artymiuk, J. C. Cheetham, andD. C. Phillips.

293. Does Lysozyme Follow the Lysozyme Pathway? An Alternative Based on Dynamic, Structural, andStereoelectronic Considerations,J. Am. Chem. Soc. 108, 1317-1319 (1986),by C. B. Post and M. Karplus.

294. Three-Dimensional Structure of Proteins Determined by Molecular Dynamics with InterprotonDistance Restraints: Application to Crambin,Proc. Natl. Acad. Sci. USA 83, 3801-3805 (1986),by A. T. Brünger, G. M. Clore, A. M. Gronenborn, and M. Karplus.

295. Inelastic Neutron Scattering Analysis of Low Frequency Motion in Proteins: A Normal Mode Studyof the Bovine Pancreatic Trypsin Inhibitor,J. Chem. Phys. 85, 3636-3654 (1986),

by J. Smith, S. Cusack, U. Pezzeca, B. R. Brooks, and M. Karplus.

296. Application of Molecular Dynamics with Interproton Distance Restraints to Three-DimensionalProtein Structure Determination. A Model Study of Crambin,J. Mol. Biol. 191, 523-551 (1986),by G. M. Clore, A. T. Brünger, M. Karplus, and A. M. Gronenborn.

297. Dynamics of Ligand Binding to Proteins,Design and Synthesis of Organic Molecules Based on Molecular Recognition, G. Van Binst, editor, 81-102 (Proceedings of the XVIIIth Solvay Conference on Chemistry, 1983; Springer-Verlag Berlin,1986),by M. Karplus.

298. Theoretical Approaches to Solvation of Biopolymers,Methods in Enzymology 127, L. Packer, editor, 369-400 (Academic Press, Inc., 1986),by C. L. Brooks III and M. Karplus.

299. X-ray Structure and Refinement of Carbon-monoxy (Fe II)-myoglobin at 1.5 Å Resolution,J. Mol. Biol. 192, 133-154 (1986),by J. Kuriyan, S. Wilz, M. Karplus, and G. A. Petsko.

300. Crystallographic Studies of Enzyme-Substrate Complexes (and Other Things) at Low Temperature,Structural Biological Applications of X-ray Absorption, Scattering and Diffraction, H. D. Bartunikand B. Chance, editors, 99-109 (8th International Biophysics Congress, 1984; Academic Press, Inc.,1986),by G. A. Petsko, J. Kuriyan, W. A. Gilbert, D. Ringe, and M. Karplus.

301. The Hinge-Bending Mode of a Lysozyme-Inhibitor Complex,Biopolymers 25, 1767-1802 (1986),by R. E. Bruccoleri, M. Karplus, and J. A. McCammon.

302. Structure and Internal Mobility of Proteins: A Molecular Dynamics Study of Hen Egg WhiteLysozyme,Biopolymers 25, 1909-1939 (1986),by T. Ichiye, B. D. Olafson, S. Swaminathan, and M. Karplus.

303. Theoretical Study of the Ground-State Vibrations of the Linear Polyenes,J. Chem. Phys. 85, 6550-6564 (1986),by R. J. Hemley, B. R. Brooks, and M. Karplus.

304. Interaction Energies: Their Role in Drug Design,Molecular Graphics and Drug Design, A.S.V. Burgen, G.C.K. Roberts, and M. S. Tute, editors,75-113 (Elsevier Science Publishers, 1986),by B. M. Pettitt and M. Karplus.

305. Empirical Energy Functions for Energy Minimization and Dynamics of Nucleic Acids,J. Comp. Chem. 7, 591-616 (1986),by L. Nilsson and M. Karplus.

306. Integral Equation Model for Aqueous Solvation of Polyatomic Solutes: Application to theDetermination of the Free Energy Surface for the Internal Motion of Biomolecules,J. Phys. Chem. 90, 6335-6345 (1986),by B. M. Pettitt, M. Karplus, and P. J. Rossky.

307. The Three-Dimensional Structure of a 1-purothionin in Solution: Combined Use of Nuclear MagneticResonance, Distance Geometry and Restrained Molecular Dynamics,EMBO 5, 2729-2735 (1986),by G. M. Clore, M. Nilges, D. K. Sukumaran, A. T. Brünger, M. Karplus, and A. M. Gronenborn.

308. Interdomain Motion in Liver Alcohol Dehydrogenase: Structural and Energetic Analysis of the HingeBending Mode,J. Biol. Chem. 261, 15273-15280 (1986),by F. Colonna-Cesari, D. Perahia, M. Karplus, H. Ecklund, C. I. Brändén, and O. Tapia.

309. Internal Dynamics of Proteins,Methods in Enzymology 131, C.H.W. Hirs and S. N. Timasheff, editors, 283-307(Academic Press, Inc., 1986),by M. Karplus.

310. Internal Motion of Proteins: Nuclear Magnetic Resonance Measurements and Dynamic Simulations,Methods in Enzymology 131, C.H.W. Hirs and S. N. Timasheff, editors, 362-389(Academic Press, Inc., 1986),by C. M. Dobson and M. Karplus.

311. Role of Active Site Residues and Solvation in RNase A,Ann. NY Acad. Sci. 471, reprinted from International Symposium on Bioorganic Chemistry, R.Breslow, editor, 295-298 (1986),by C. L. Brooks III, A. T. Brünger, M. Francl, K. Haydock, L. C. Allen, and M. Karplus.

312. Molecular Dynamics of Biomolecules: Overview and Applications,Isr. J. Chem. 27, 121-126 (1986),by M. Karplus.

313. Electron Correlation and Density-Functional Methods,J. Phys. Chem. 91, 31-37 (1987),M. Cook and M. Karplus.

314. Prediction of the Folding of Short Polypeptide Segments by Uniform Conformational Sampling,Biopolymers 26, 137-168 (1987),by R. E. Bruccoleri and M. Karplus.

315. Thermal Expansion of a Protein,Biochemistry 26, 254-261 (1987),by H. Frauenfelder, H. Hartmann, M. Karplus, I. D. Kuntz, Jr., J. Kuriyan, F. Parak, G. A. Petsko,D. Ringe, R. F. Tilton, Jr., M. L. Connolly, and N. Max.

316. Multiple Conformational States of Proteins: A Molecular Dynamics Analysis of Myoglobin,Science 235, 318-321 (1987),by R. Elber and M. Karplus.

317. Crystallographic R Factor Refinement by Molecular Dynamics,Science 235, 458-460 (1987),by A. T. Brünger, J. Kuriyan, and M. Karplus.

318. 1H NMR Aromatic Spectrum of the Operator Binding Domain of the l Repressor: ResonanceAssignment with Application to Structure and Dynamics,Biochemistry 26, 890-897 (1987),by M. A. Weiss, M. Karplus, and R. T. Sauer.

319. Dimerization of the Operator Binding Domain of Phage l Repressor,Biochemistry 26, 897-904 (1987),by M. A. Weiss, C. O. Pabo, M. Karplus, and R. T. Sauer.

320. Solution of a Protein Crystal Structure with a Model Obtained from NMR Interproton DistanceRestraints,Science 235, 1049-1053 (1987),by A. T. Brünger, R. L. Campbell, G. M. Clore, A. M. Gronenborn, M. Karplus, G. A. Petsko, andM. M. Teeter.

321. Kinetics of Diffusion-Influenced Bimolecular Reactions in Solution. I. General Formalism andRelaxation Kinetics of Fast Reversible Reactions,J. Chem. Phys. 86, 1883-1903 (1987),by S. Lee and M. Karplus.

322. Kinetics of Diffusion-Influenced Bimolecular Reactions in Solution. II. Effects of the Gating Modeand Orientation-Dependent Reactivity,J. Chem. Phys. 86, 1904-1921 (1987),by S. Lee and M. Karplus.

323. Brownian Dynamics Simulation of Protein Folding: A Study of the Diffusion-Collision Model,Biopolymers 26, 481-506 (1987),by S. Lee, M. Karplus, D. Bashford, and D. Weaver.

324. A Comparison of the Restrained Molecular Dynamics and Distance Geometry Methods forDetermining Three-Dimensional Structures of Proteins on the Basis of Interproton Distances,FEBS 213, 269-277 (1987),by G. M. Clore, M. Nilges, A. T. Brünger, M. Karplus, and A. M. Gronenborn.

325. Models for the Three-Dimensional Structure of Renin Inhibitors Bound in the Active Site of HumanRenin: An Analysis of the Properties that Produce Tight Binding,J. Cardiovascular Pharmacology 10, S91-S93 (1987),by W. D. Carlson, M. Handschumacher, N. Summers, M. Karplus, and E. Haber.

326. Molecular Dynamics: Applications to Proteins,Ann. NY Acad. Sci. 482, 255-266 (1987),by M. Karplus.

327. The Prediction and Analysis of Mutant Structures,Protein Engineering, D. L. Oxender and C. F. Fox, editors, 35-44 (Alan R. Liss, Inc., 1987),by M. Karplus.

328. Conformations of Intermediates in the Folding of the Pancreatic Trypsin Inhibitor,J. Mol. Biol. 195, 731-739 (1987),by D. J. States, T. E. Creighton, C. M. Dobson, and M. Karplus.

329. Estimation of Uncertainties in X-Ray Refinement Results by Use of Perturbed Structures,Proteins 2, 1-12 (1987),by J. Kuriyan, M. Karplus, and G. A. Petsko.

330. The Structure of Water Surrounding a Peptide: A Theoretical Approach,Chem. Phys. Lett. 136, 383-386 (1987),by B. M. Pettitt and M. Karplus.

331. Molecular Dynamics: Applications to Proteins,Cold Spring Harbor Symposia on Quantitative Biology LII, 381-390 (1987),by M. Karplus, A. T. Brünger, R. Elber, and J. Kuriyan.

332. Anisotropy and Anharmonicity of Atomic Fluctuations in Proteins: Analysis of aMolecular Dynamics Simulation,Proteins 2, 236-259 (1987),by T. Ichiye and M. Karplus.

333. Free Energy Perturbation Method for Chemical Reactions in the Condensed Phase: A DynamicalApproach Based on a Combined Quantum and Molecular Mechanics Potential,J. Am. Chem. Soc. 109, 8092-8094 (1987),by P. A. Bash, M. J. Field, and M. Karplus.

334. Trypsinogen-Trypsin Transition: A Molecular Dynamics Study of Induced Conformational Change inthe Activation Domain,

Biochemistry 26, 5153-5162 (1987),by A. T. Brünger, R. Huber, and M. Karplus.

335. A Method for Determining Reaction Paths in Large Molecules: Application to Myoglobin,Chem. Phys. Lett. 139, 375-380 (1987),by R. Elber and M. Karplus.

336. Analysis of Sidechain Orientations in Homologous Proteins,J. Mol. Biol. 196, 175-198 (1987),by N. L. Summers, W. D. Carlson, and M. Karplus.

337. Electrostatic Effects and Hydrogen Exchange Behaviour in Proteins. The pH Dependence ofExchange Rates in Lysozyme,J. Mol. Biol. 197, 111-122 (1987),by M. Delepierre, C. M. Dobson, M. Karplus, F. M. Poulsen, D. J. States, and R. E. Wedin.Appendix: A Model for Electrostatic Effects in Proteins, 122-130, by D. J. States and M. Karplus.

338. Refinement of the Solution Structure of the DNA Hexamer 5 ′ d(GCATGC)2: Combined Use ofNuclear Magnetic Resonance and Restrained Molecular Dynamics,Biochemistry 26, 3718-3733 (1987),by M. Nilges, G. M. Clore, A. M. Gronenborn, A. T. Brünger, M. Karplus, and L. Nilsson.

339. Molecular Dynamics Simulations of Proteins,Physics Today 40, 68-72 (1987),by M. Karplus.

340. Quaternary Structure and Function in Phage l Repressor: 1H-NMR Studies of Genetically AlteredProteins,J. Biomolecular Struc. & Dyn. 5, 539-556 (1987),by M. A. Weiss, M. Karplus, and R. T. Sauer.

341. Solution Conformations of Human Growth Hormone Releasing Factor: Comparison of theRestrained Molecular Dynamics and Distance Geometry Methods for a System Without Long-RangeDistance Data,Protein Engineering 1, 399-406 (1987),by A. T. Brünger, G. M. Clore, A. M. Gronenborn, and M. Karplus.

342. Molecular and Stochastic Dynamics of Proteins,Proc. Natl. Acad. Sci. USA 84, 7933-7937 (1987),by W. Nadler, A. T. Brünger, K. Schulten, and M. Karplus.

343. Configurational Entropy of Native Proteins,Biophys. J. 52, 1083-1085 (1987),by M. Karplus, T. Ichiye, and B. M. Pettitt.

344. Molecular Dynamics: Applications to Proteins,Structure & Expression I, R. H. Sarma and M. H. Sarma, editors, 55-65 (Adenine Press, 1988),by M. Karplus, A. T. Brünger, R. Elber, and J. Kuriyan.

345. Theoretical Analysis of the 11Bu+ (1B1

+) ← 11Ag- (1A1-) Transition of trans- and cis-1,3,5-Hexatriene,J. Phys. Chem. 92, 945-954 (1988),by R. J. Hemley, A. C. Lasaga, V. Vaida, and M. Karplus.

346. Dynamics of Reactions Involving Diffusive Multidimensional Barrier Crossing,J. Phys. Chem. 92, 1075-1086 (1988),by S. Lee and M. Karplus.

347. Analysis of Proton Release in Oxygen Binding by Hemoglobin: Implications for theCooperative Mechanism,

Biochemistry 27, 1285-1301 (1988),by A. W.-M. Lee, M. Karplus, C. Poyart, and E. Bursaux.

348. The Normal Modes of the Gramicidin-A Dimer Channel,Biophys. J. 53, 297-309 (1988),by B. Roux and M. Karplus.

349. Parametrization of the Friction Constant for Stochastic Simulations of Polymers,J. Phys. Chem. 92, 2636-2641 (1988),by R. W. Pastor and M. Karplus.

350. Anisotropy and Anharmonicity of Atomic Fluctuations in Proteins: Implications for X-ray Analysis,Biochemistry 27, 3487-3497 (1988),by T. Ichiye and M. Karplus.

351. The Conformational Properties of the Delta Opioid Peptide [D-Pen2,D-Pen5] enkephalin in AqueousSolution Determined by NMR and Energy Minimization Calculations,J. Am. Chem. Soc. 110, 3351-3359 (1988),by V. J. Hruby, L.-F. Kao, B. M. Pettitt, and M. Karplus.

352. Conformational Free Energy of Hydration for the Alanine Dipeptide: Thermodynamic Analysis,J. Phys. Chem. 92, 3994-3997 (1988),by B. M. Pettitt and M. Karplus.

353. Brownian Dynamics Simulation of a Lipid Chain in a Membrane Bilayer,J. Chem. Phys. 89, 1112-1127 (1988),R. W. Pastor, R. M. Venable, and M. Karplus.

354. A Simulation Based Model of NMR T1 Relaxation in Lipid Bilayer Vesicles,J. Chem. Phys. 89, 1128-1140 (1988),by R. W. Pastor, R. M. Venable, M. Karplus, and A. Szabo.

355. A Thermodynamic Analysis of Solvation,J. Chem. Phys. 89, 2366-2379 (1988),by H.-A. Yu and M. Karplus.

356. Inelastic Neutron Scattering Analysis of Picosecond Internal Protein Dynamics. Comparison ofHarmonic Theory with Experiment,J. Mol. Biol. 202, 903-908 (1988),by S. Cusack, J. Smith, J. Finney, B. Tidor, and M. Karplus.

357. Dynamics Simulation Studies of Apoazurin of Alcaligenes denitrificans,Biochemistry 27, 6908-6921 (1988),by L.X.-Q. Chen, R. A. Engh, A. T. Brünger, D. T. Nguyen, M. Karplus, and G. R. Fleming.

358. Electrostatic Effects of Charge Perturbations Introduced by Metal Oxidation in Proteins. A TheoreticalAnalysis,J. Mol. Biol. 203, 507-510 (1988),by D. Bashford, M. Karplus, and G. W. Canters.

359. Proteins: Dynamics and Function, inBiotechnology and the Human Genome. Innovations and Impact 46,A. D. Woodhead and B. J. Barnhart, editors, 57-61 (Plenum Press, 1988),by M. Karplus.

360. Ab Initio Force Field for the Planar Vibrations of Benzene,J. Chem. Phys. 89, 4235-4245 (1988),by H. Guo and M. Karplus.

361. Polar Hydrogen Positions in Proteins: Empirical Energy Placement and Neutron

Diffraction Comparison,Proteins 4, 148-156 (1988),by A. T. Brünger and M. Karplus.

362. Diffusion-Collision Model for the Folding Kinetics of Myoglobin,Proteins 4, 211-227 (1988),by D. Bashford, F. E. Cohen, M. Karplus, I. D. Kuntz, and D. L. Weaver.

363. Guanidinium as a Probe of the Gramicidin Channel Interior, inTransport Through Membranes: Carriers, Channels and Pumps,A. Pullman et al., editors, 187-201 (Kluwer Academic Publishers, 1988),by D. Busath, G. Hemsley, T. Bridal, M. Pear, K. Gaffney, and M. Karplus.

364. Molecular Dynamics Simulation of the Primary Processes in the Photosynthetic ReactionCenter of Rhodopseudomonas Viridis, inTransport Through Membranes: Carriers, Channels and Pumps,A. Pullman et al., editors, 513-525 (Kluwer Academic Publishers, 1988),by H. Treutlein, C. Niedermeier, K. Schulten, J. Deisenhofer, H. Michel, A. T. Brünger, and M.Karplus.

365. Protein Secondary Structure Prediction with a Neural Network,Proc. Natl. Acad. Sci. USA 86, 152-156 (1989),by L. H. Holley and M. Karplus.

366. Simulations of Proteins, in Highlights of Modern Biochemistry, A. Kotyk, J. Skoda, V. Paces, and V.Kostka, editors, 3-10 (VSP International Science Publishers, Zeist, Czechoslovakia, 1989),by M. Karplus, R. Elber, J. Gao, K. Kuczera, and B. Tidor.

367. Dynamics and Thermodynamics of Myoglobin and Hemoglobin, inCytochrome P-450: Biochemistry and Biophysics, Proceedings of the 6th Internat'l Congress,I. Schuster, editor, 258-265 (Taylor & Francis Inc., Philadelphia, 1989),by M. Karplus, R. Elber, J. Gao, K. Kuczera, and B. Tidor.

368. Crystallographic Refinement by Simulated Annealing: Application to Crambin,Acta Cryst. A45, 50-61 (1989),by A. T. Brünger, M. Karplus, and G. A. Petsko.

369. Internal Dynamics of Globular Proteins: Comparison of Neutron Scattering Measurements andTheoretical Models,Physica B156 & 157, 437-443 (1989),by J. Smith, K. Kuczera, B. Tidor, W. Doster, S. Cusack, and M. Karplus.

370. Molecular & Harmonic Dynamics Simulations of Proteins,Science at the John von Neumann National Supercomputer Center:Annual Research Report FY 1988, 117-125 (1989),by C. Lim, D. Nguyen, J. Straub, B. Tidor, and M. Karplus.

371. Hidden Thermodynamics of Mutant Proteins: A Molecular Dynamics Analysis,Science 244, 1069-1072 (1989),by J. Gao, K. Kuczera, B. Tidor, and M. Karplus.

372. Solvent Effects on Protein Motion and Protein Effects on Solvent Motion: Dynamics of theActive Site Region of Lysozyme,J. Mol. Biol. 208, 159-181 (1989),by C. L. Brooks III and M. Karplus.

373. A Molecular Dynamics Analysis of Protein Structural Elements,Proteins 5, 337-354 (1989),by C. B. Post, C. M. Dobson, and M. Karplus.

374. Inertial Effects in Butane Stochastic Dynamics,J. Chem. Phys. 91, 211-218 (1989),by R. W. Pastor and M. Karplus.

375. Structure & Function of Hemoglobin: The Cooperative Mechanism, inAllosteric Enzymes, G. Hervé, editor (CRC Press, 1989),by M. Karplus, D. A. Case, B. Gelin, B. H. Huynh, A. W.-M. Lee, and A. Szabo.

376. Basis Set and Polarization Function Effects on Optimized Geometries and Harmonic Frequencies atthe Second-Order Moller-Plesset Perturbation Level,J. Chem. Phys. 91, 1719-1733 (1989),by H. Guo and M. Karplus.

377. X-ray Refinement of Protein Structures by Simulated Annealing: Test of the Method onMyohemerythrin,Acta Cryst. A45, 396-409 (1989),by J. Kuriyan, A. T. Brünger, M. Karplus, and W. A. Hendrickson.

378. Two-Dimensional NMR and Photo-CIDNP Studies of the Insulin Monomer: Assignment ofAromatic Resonances with Application to Protein Folding, Structure, and Dynamics,Biochemistry 28, 9855-9873 (1989),by M. A. Weiss, D. T. Nguyen, I. Khait, K. Inouye, B. H. Frank, M. Beckage, E. O'Shea,S. E. Shoelson, M. Karplus, and L. J. Neuringer.

379. Molecular Dynamics: Applications to Proteins, inProtein Structure and Engineering, Life Sciences 183,O. Jardetsky, editor (Plenum Press, New York, 1989), 269-290,by M. Karplus.

380. Construction of Sidechains in Homology Modelling. Application to the C-Terminal Lobe ofRhizopuspepsin,J. Mol. Biol. 210, 785-812 (1990),by N. L. Summers and M. Karplus.

381. Dynamics of Myoglobin: Comparison of Simulation Results with Neutron Scattering Spectra,Proc. Natl. Acad. Sci. USA 87, 1601-1605 (1990),by J. Smith, K. Kuczera, and M. Karplus.

382. Solvation Thermodynamics: An Approach from Analytic Temperature Derivatives,J. Chem. Phys. 92, 5020-5033 (1990),by H.-A. Yu, B. Roux, and M. Karplus.

383. Simulation Analysis of Structures on the Reaction Pathway of RNAase A,J. Am. Chem. Soc. 112, 3826-3831 (1990),by K. Haydock, C. Lim, A. Brünger, and M. Karplus.

384. Lysozyme Hydrolysis of b-Glycosides: A Consensus Between Binding Interactions andMechanisms, inACS Symposium Series 430, J. Brady and A. French, editors, Chapter 23, 377-388 (1990),by C. B. Post, C. M. Dobson, and M. Karplus.

385. Temperature Dependence of the Structure and Dynamics of Myoglobin: A Simulation Approach,J. Mol. Biol. 213, 351-373 (1990),by K. Kuczera, J. Kuriyan and M. Karplus.

386. Molecular Basis for the Born Model of Ion Solvation,J. Phys. Chem. 94, 4683-4688 (1990),by B. Roux, H.-A. Yu, and M. Karplus.

387. Motions of an a Helical Polypeptide: Comparison of Molecular and Harmonic Dynamics,

Biopolymer 29, 645-677 (1990),by D. Perahia, R. M. Levy, and M. Karplus.

388. A Combined Quantum Mechanical and Molecular Mechanical Potential forMolecular Dynamics Simulations,J. Comp. Chem. 11, 700-733 (1990),by M. J. Field, P. A. Bash, and M. Karplus.

389. A Theoretical Investigation of the AlC2H4 Complex,Chem. Phys. Lett. 169, 410-415 (1990),by J. Gao and M. Karplus.

390. Three-Dimensional "Pople Diagram",J. Phys. Chem. 94, 5435-5436 (1990),by M. Karplus.

391. The Diffusion-Collision Model of Protein Folding, inProtein Folding: Deciphering the Second Half of the Genetic Code, L. M. Gierasch and J. King,editors (American Association for the Advancement of Science, Washington, D.C., 1990), 283-290,by D. Bashford, M. Karplus, and D. L. Weaver.

392. Ab Initio Study of the Vibrational Spectra of N9-H and N7-H Adenine and 9-Methyladenine,J. Am. Chem. Soc. 112, 5324-5340 (1990),by J. Wiórkiewicz-Kuczera and M. Karplus.

393. An Integral Equation Theory Study of the Solvent-Induced Reaction Barrier in theNucleophilic Addition of Hydroxide to Formaldehyde,J. Am. Chem. Soc. 112, 5706-5716 (1990),by H.-A. Yu and M. Karplus.

394. Nonexistence of Dianionic Pentacovalent Intermediates in the Ab Initio Study of the Base-CatalyzedHydrolysis of Ethylene Phosphate,J. Am. Chem. Soc. 112, 5872-5873 (1990),by C. Lim and M. Karplus.

395. Inelastic Neutron Scattering Analysis of Low Frequency Motions in Proteins: Harmonic and DampedHarmonic Models of Bovine Pancreatic Trypsin Inhibitor,J. Chem. Phys. 93, 2974-2991 (1990),by J. Smith, S. Cusack, B. Tidor, and M. Karplus.

396. The Interpretation of Site-Directed Mutagenesis Experiments by Linear Free Energy Relations,Protein Engineering 3, 673-675 (1990),by J. Straub and M. Karplus.

397. Modeling of Globular Proteins: A Distance-Based Data Search Procedure for the Construction ofInsertion/Deletion Regions and Pro ↔ nonPro Mutations,J. Mol. Biol. 216, 991-1016 (1990),by N. L. Summers and M. Karplus.

398. Conformational Sampling Using High Temperature Molecular Dynamics,Biopolymers 29, 1847-1862 (1990),by R. E. Bruccoleri and M. Karplus.

399. Conserved Sequence and Structural Elements in the HIV-1 Principal Neutralizing Determinant,Science 249, 932-935 (1990),by G. J. LaRosa, J. P. Davide, K. Weinhold, J. A. Waterbury, A. T. Profy, J. A. Lewis,A. J. Langlois, G. R. Dreesman, R. N. Boswell, P. Shadduck, L. H. Holley, M. Karplus,D. P. Bolognesi, T. J. Matthews, E. A. Emini, and S. D. Putney.

400. Anatomy of a Protein Conformational Change: Hinged "Lid" Motion of the

Triosephosphate Isomerase Loop,Science 249, 1425-1428 (1990),by D. Joseph, G. A. Petsko, and M. Karplus.

401. The pKa's of Ionizable Groups in Proteins: Atomic Details From a Continuum Electrostatic Model,Biochemistry 29, 10219-10225 (1990),by D. Bashford and M. Karplus.

402. Free Energy of Sickling: A Simulation Analysis,Proc. Natl. Acad. Sci. USA 87, 8481-8485 (1990),by K. Kuczera, J. Gao, B. Tidor and M. Karplus.

403. Molecular Dynamics Simulations in Biology,Nature 347, 631-639 (1990),by M. Karplus and G. A. Petsko.

404. Multidimensional Variational Gaussian Wave Packet Dynamics with Application toPhotodissociation Spectroscopy,J. Chem. Phys. 93, 3919-3930 (1990),by R. D. Coalson and M. Karplus.

405. Electronic Structure of Icosahedral Cobalt-Sulfur Clusters,J. Am. Chem. Soc. 112, 8705-8714 (1990),by G. G. Hoffman, J. K. Bashkin, and M. Karplus.

406. Enhanced Sampling in Molecular Dynamics: Use of the Time-Dependent Hartree Approximation fora Simulation of Carbon Monoxide Diffusion through Myoglobin,J. Am. Chem. Soc. 112, 9161-9175 (1990),by R. Elber and M. Karplus.

407. Molecular Dynamics: Applications to Proteins, inModelling of Molecular Structures and Properties. Proceedings of an International Meeting,Nancy, France, 1989, J.-L. Rivail, editor, 427-461 (Elsevier Science Publishers, Amsterdam, 1990),by M. Karplus.

408. Solvent Effect on the Anomeric Equilibrium in D-glucose: A Free Energy Simulation Analysis,J. Am. Chem. Soc. 113, 1553-1557 (1991),by S. Ha, J. Gao, B. Tidor, J. Brady, and M. Karplus.

409. Model for the Structure of the Lipid Bilayer,Proc. Natl. Acad. Sci. USA 88, 892-896 (1991),by R. W. Pastor, R. M. Venable, and M. Karplus.

410. Molecular Dynamics Simulations with Experimental Restraints,Acc. Chem. Res. 24, 54-61 (1991),by A. T. Brünger and M. Karplus.

411. Ab initio Studies of Polyenes (I) 1,3-butadiene,J. Chem. Phys. 94, 3679-3699 (1991),by H. Guo and M. Karplus.

412. FK506 and Rapamycin Binding to FKBP: Common Elements in Immunophilin-LigandComplexation,J. Am. Chem. Soc. 113, 2339-2341 (1991),by T. J. Wandless, S. W. Michnick, M. K. Rosen, M. Karplus, and S. L. Schreiber.

413. Aqueous Solvation of N-Methylacetamide Conformers: Comparison of Simulations and IntegralEquation Theories,J. Am. Chem. Soc. 113, 2425-2434 (1991),by H.-A. Yu, M. Karplus, and B. M. Pettitt.

414. Simulation Analysis of the Stability Mutant R96H of T4 Lysozyme,Biochemistry 30, 3217-3228 (1991),by B. Tidor and M. Karplus.

415. Ion Transport in a Gramicidin Channel: Structure and Thermodynamics,Biophysical J. 59, 961-981 (1991),by B. Roux and M. Karplus.

416. Energy Equipartitioning in the Classical Time-Dependent Hartree Approximation,J. Chem. Phys. 94, 6737-6739 (1991),by J. E. Straub and M. Karplus.

417. Demonstration by NMR of Folding Domains in Lysozyme,Nature 349, 633-636 (1991),by A. Miranker, S. E. Radford, M. Karplus, and C. M. Dobson.

418. Ligand Binding and Protein Relaxation in Heme Proteins: A Room Temperature Analysisof NO Geminate Recombination,Biochemistry 30, 3975-3987 (1991),by J. W. Petrich, J.-C. Lambry, K. Kuczera, M. Karplus, C. Poyart, and J.-L. Martin.

419. Proton and Nitrogen Sequential Assignments and Secondary Structure Determination of the HumanFK506 and Rapamycin Binding Protein,Biochemistry 30, 4774-4789 (1991),by M. K. Rosen, S. W. Michnick, M. Karplus, and S. L. Schreiber.

420. Dianionic Pentacoordinate Species in the Base-Catalyzed Hydrolysis of Ethylene andDimethyl Phosphate,J. Am. Chem. Soc. 113, 4353-4355 (1991),by A. Dejaegere, C. Lim, and M. Karplus.

421. Exploration of Disorder in Protein Structures by X-Ray Restrained Molecular Dynamics,Proteins: Structure, Function & Genetics 10, 340-358 (1991),by J. Kuriyan, K. Osapay, S. K. Burley, A. T. Brünger, W. A. Hendrickson, and M. Karplus.

422. Ion Transport in a Gramicidin-like Channel: Dynamics and Mobility,J. Phys. Chem. 95, 4856-4868 (1991),by B. Roux and M. Karplus.

423. Absolute pKa Calculations with Continuum Dielectric Methods,J. Phys. Chem. 95 5610-5620 (1991),by C. Lim, D. Bashford, and M. Karplus.

424. Structure of the Triosephosphate Isomerase-Phosphoglycolohydroxamate Complex:An Analog of the Intermediate on the Reaction Pathway,Biochemistry 30, 5821-5826 (1991),by R. C. Davenport, P. A. Bash, B. A. Seaton, M. Karplus, G. A. Petsko, and D. Ringe.

425. Computer Simulation and Analysis of the Reaction Pathway of Triosephosphate Isomerase,Biochemistry 30 5826-5832 (1991),by P. A. Bash, M. J. Field, R. C. Davenport, G. A. Petsko, D. Ringe, and M. Karplus.

426. Prediction of Optimal Peptide Mixtures to Induce Broadly Neutralizing Antibodies toHuman Immunodeficiency Virus Type 1,Proc. Natl. Acad. Sci. USA 88, 6800-6804 (1991),by L. H. Holley, J. Goudsmit, and M. Karplus.

427. Functionality Maps of Binding Sites: A Multiple Copy Simultaneous Search Method,Proteins: Structure, Function & Genetics 11, 29-34 (1991),

by A. Miranker and M. Karplus.

428. Solution Structure of FKBP, a Rotamase Enzyme and Receptor for FK506 and Rapamycin,Science 252, 836-839 (1991),by S. W. Michnick, M. K. Rosen, T. J. Wandless, M. Karplus, and S. L. Schreiber.

429. Protein Folding Bottlenecks: A Lattice Monte Carlo Simulation,Phys. Rev. Lett. 67, 1665-1668 (1991),by E. Shakhnovich, G. Farztdinov, A. M. Gutin, and M. Karplus.

430. Modeling of Side Chains, Loops and Insertions in Proteins,Methods in Enzymology 202, J. J. Lagone, editor, 156-204 (Academic Press, Inc., 1991),by N. L. Summers and M. Karplus.

431. Neural Networks for Protein Structure Prediction,Methods in Enzymology 202, J. J. Lagone, editor, 204-224 (Academic Press, Inc., 1991),by L. H. Holley and M. Karplus.

432. Molecular Dynamics of Carbon Monoxide After Photodissociation from Myoglobin,AIP Conference Proceedings 239, Advances in Biomolecular Simulations: Obernai, France 1991,R. Lavery, J.-L. Rivail, and J. Smith, editors 147-152 (American Institute of Physics, 1991),by J. E. Straub and M. Karplus.

433. Analysis of the Stability Mutant Ile 96 → Ala in Barnase, Based on Free Energy Simulations,AIP Conference Proceedings 239, Advances in Biomolecular Simulations: Obernai, France 1991,R. Lavery, J.-L. Rivail, and J. Smith, editors 283-292 (American Institute of Physics, 1991),by S. J. Wodak, M. Prévost, B. Tidor, and M. Karplus.

434. Simulation Analysis of the Stability Mutants R96H of Bacteriophage T4 Lysozyme and I96A ofBarnase,Protein Conformation, Ciba Foundation Symposium 161, 63-74 (John Wiley & Sons, 1991),by M. Karplus, M. Prévost, B. Tidor and S. Wodak.

435. Collective Motions in Proteins: A Covariance Analysis of Atomic Fluctuations in MolecularDynamics and Normal Mode Simulations,Proteins: Structure, Function & Genetics 11, 205-217 (1991),by T. Ichiye and M. Karplus.

436. Multiple-Site Titration Curves of Proteins: An Analysis of Exact and Approximate Methods for TheirCalculation,J. Phys. Chem. 95, 9556-9561 (1991),by D. Bashford and M. Karplus.

437. Importance of Attractive van der Waals Contribution in Empirical Energy Function Models for theHeat of Vaporization of Polar Liquids,J. Phys. Chem. 95, 10559-10560 (1991),by A. D. MacKerell, Jr. and M. Karplus.

438. Molecular Dynamics Study of the Photodissociation of Carbon Monoxide from Myoglobin: LigandDynamics in the First 10 ps,Chemical Physics 158, 221-248 (1991),by J. Straub and M. Karplus.

439. Contribution of the Hydrophobic Effect to Protein Stability: Analysis Based on Simulations of theIle 96 → Ala Mutation in Barnase,Proc. Natl. Acad. Sci. USA 88,10880-10884 (1991),by M. Prévost, S. J. Wodak, B. Tidor, and M. Karplus.

440. On the Treatment of Electrostatic Interactions in Biomolecular Simulation,J. Chim. Phys. 88, 2419-2433 (1991),

by R. H. Stote, D. J. States, and M. Karplus.

441. Torsional Motions of Methyl and Ammonium Groups in the L-alanine Crystal: A Comparison ofMolecular Dynamics and Normal Mode Calculations,J. Chim. Phys. 88, 2587-2596 (1991),by J. Garen, M. J. Field, G. Kneller, M. Karplus, and J. Smith.

442. Dynamical Search for bis-penicillamine enkephalin Conformations,Biophys. J. 60, 1540-1544 (1991),by B. M. Pettitt, T. Matsunaga, F. Al-Obeidi, C. Gehrig, V. J. Hruby, and M. Karplus.

443. Simulation Analysis of Triose Phosphate Isomerase: Conformation Transition and Catalysis 93/19,Faraday Discussion 93, 239-248 (1992),by M. Karplus, J. D. Evanseck, D. Joseph, P. A. Bash, and M. J. Field.

444. Empirical Force Field Study of Geometries and Conformational Transitions of Some OrganicMolecules,J. Am. Chem. Soc. 114, 801-812 (1992),by J. C. Smith and M. Karplus.

445. Chromophore-Protein Interactions and the Function of the Photosynthetic Reaction Center:A Molecular Dynamics Study,Proc. Natl. Acad. Sci. USA 89, 75-79 (1992),by H. Treutlein, K. Schulten, A. Brünger, M. Karplus, J. Deisenhofer, and H. Michel.

446. Effective Coupling in Bridged Electron Transfer Molecules: Computational Formulation andExamples,J. Chem. Phys. 96, 5272-5278 (1992),by J. Evenson and M. Karplus.

447. ß-Sheet Coil Transitions in a Simple Polypeptide Model,Proteins: Structure, Function & Genetics 12, 237-265 (1992),by K. Yapa, D. L. Weaver, and M. Karplus.

448. Conjugate Peak Refinement: An Algorithm for Finding Reaction Paths and Accurate Transition-Statesin Systems with Many Degrees of Freedom,Chem. Phys. Lett. 194, 252-261 (1992),by S. Fischer and M. Karplus.

449. Ab Initio Studies of Hydrogen Bonding of N-Methylacetamide: Structure, Cooperativity, and InternalRotational Barriers,J. Phys. Chem. 96, 7273-7287 (1992),by H. Guo and M. Karplus.

450. Ab Initio Studies of Methylated 1,3-Butadienes,J. Molecular Structure (Theochem) 260, 347-393 (1992),by H. Guo and M. Karplus.

451. Protein Folding: Theoretical Studies of Thermodynamics and Dynamics, inProtein Folding 127-195, T. Creighton, editor (W.H. Freeman & Sons, 1992),by M. Karplus and E. Shakhnovich.

452. Molecular Modelling of Protein - Ligand Interactions,Bull. Soc. Chim. Belg. 101, 661-662 (1992),by P.D.J. Grootenhuis, V. J. van Geerestein, C.A.G. Haasnoot, and M. Karplus.

453. The Influence of Rapid Intramolecular Motion on NMR Cross-Relaxation Rates. A MolecularDynamics Study of Antamanide in Solution,J. Am. Chem. Soc. 114, 2289-2302 (1992),

by R. Brüschweiler, B. Roux, M. Blackledge, C. Griesinger, M. Karplus, and R. R. Ernst.

454. The Contribution to Cross-Links to Protein Stability: A Normal Mode Analysis of the ConfigurationalEntropy of the Native State,Proteins: Structure, Function & Genetics 15, 71-79 (1993),by B. Tidor and M. Karplus.

455. Backbone Dependent Rotamer Library for Proteins: Application to Side-chain Prediction,J. Mol. Biol. 230, 543-574 (1993),by R. L. Dunbrack, Jr. and M. Karplus

456. Ion Transport in the Gramicidin Channel: Free Energy of the Solvated Right-handed Dimer in aModel Membrane, J. Am. Chem. Soc. 115, 3250-3262 (1993),by B. Roux and M. Karplus

457. Three-Dimensional Models of Four Mouse Mast Cell Chymases. Identification of ProteoglycanBinding Regions and Protease-Specific Antigenic Epitopes,J. Biol. Chem. 268, 9023-9034 (1993),by A. S̆ali, R. Matsumoto, H. P. McNeil, M. Karplus, and R. L. Stevens.

458. Hydrolysis Rate Difference between Cyclic and Acyclic Phosphate Esters: Solvation versus Strain,J. Am. Chem. Soc. 115, 5316-5317 (1993),by A. Dejaegere and M. Karplus.

459. Temperature Echoes in Molecular Dynamics Simulations of Proteins,Phys. Rev. Letts. 70, 3514-3517 (1993),by O. M. Becker and M. Karplus.

460. Multiple Copy Simultaneous Search and Construction of Ligands in Binding Sites: Application toInhibitors of HIV-1 Aspartic Proteinase,J. Med. Chem. 36, 2142-2167 (1993),by A. Caflisch, A. Miranker, and M. Karplus.

461. Stochastic Dynamics Simulations of the Alanine Dipeptide Using a Solvent-Modified PotentialEnergy Surface,J. Phys. Chem. 97, 6907-6913 (1993),by P. E. Smith, B. M. Pettitt and M. Karplus.

462. The Nature of the Ion Binding Interactions in EF-Hand Peptide Analogs: Free Energy Simulation ofAsp to Asn Mutations,Protein Engineering 6, 585-592 (1993),by B. Prod'hom and M. Karplus.

463. Nonexponential Relaxation after Ligand Dissociation from Myoglobin: A Molecular DynamicsSimulation,Proc. Natl. Acad. Sci. USA 90, 5805-5807 (1993),by K. Kuczera, J.-C. Lambry, J.-L. Martin, and M. Karplus.

464. Active Site Dynamics of Acyl-Chymotrypsin,Proteins: Structure, Function & Genetics 16, 172-194 (1993),by S. Nakagawa, H.-A. Yu, M. Karplus, and H. Umeyama.

465. Molecular Dynamics Simulations of Disulfide Cross-Linked DNA Decamers,J. Am. Chem. Soc. 115, 7569-7583 (1993),by A. E. Ferentz, J. Wiorkiewicz-Kuczera, M. Karplus, and G. L. Verdine.

466. Molecular Dynamics Simulation of the Proline Conformational Equilibrium and Dynamics inAntamanide Using the CHARMM Force Field,J. Am. Chem. Soc. 115, 8747-8756 (1993),by J. M. Schmidt, R. Brüschweiler, R. R. Ernst, R. L. Dunbrack, Jr., D. Joseph, and M. Karplus.

467. Dynamics of Molecules with Internal Degrees of Freedom by Multiple Time-Step Methods,J. Chem. Phys. 99, 8063-8074 (1993),by M. Watanabe and M. Karplus.

468. Effective Coupling in Biological Electron Transfer: Exponential or Complex Distance Dependence?,Science 262, 1247-1249 (1993),by J. Evenson and M. Karplus.

469. Preface, in Computer Simulation of Biomolecular Systems: Theoretical and ExperimentalApplications, Vol. 2, W. F. van Gunsteren, P. K. Weiner, and A. J. Wilkinson, editors,v-xix (1994), by M. Karplus.

470. A Mechanism for Rotamase Catalysis by the FK506 Binding Protein (FKBP),Biochemistry 32, 13830-13837 (1994),by S. Fischer, S. Michnick, and M. Karplus.

471. Internal Motions of Proteins,in Ultrafast Phenomena VIII, J.-L. Martin, A. Migus, G. A. Mourou, and A. H. Zewail, editors,Springer Series in Chemical Physics 55, 13-14 (1993),by M. Karplus.

472. Kinetics of Protein Folding: A Lattice Model Study of the Requirements for Folding to the NativeState,J. Mol. Biol. 235, 1614-1636 (1994),by A. S̆ali, E. Shakhnovich, and M. Karplus.

473. Molecular Recognition in Proteins: Simulation Analysis of Substrate Binding by Tyrosyl-tRNASynthetase Mutants,J. Mol. Biol. 236, 1049-1066 (1994),by F.T.K. Lau and M. Karplus.

474. Simulation Analysis of the Binding Interactions in the RNase A/3´-UMP Enzyme-Product Complexas a Function of pH,J. Am. Chem. Soc. 116, 2591-2599 (1994),by J. E. Straub, C. Lim, and M. Karplus.

475. Molecular Dynamics Simulation of Protein Denaturation: Solvation of the Hydrophobic Cores andSecondary Structure of Barnase,Proc. Natl. Acad. Sci. USA 91, 1746-1750 (1994),by A. Caflisch and M. Karplus.

476. Protein Folding Dynamics: The Diffusion-Collision Model and Experimental Data,Protein Science 3, 650-668 (1994),by M. Karplus and D. L. Weaver.

477. Conformational Analysis of the Backbone-Dependent Rotamer Preferences of Protein Sidechains,Struct. Biol. 1, 334-340 (1994),by R. L. Dunbrack, Jr. and M. Karplus.

478. Molecular Dynamics Simulations of the Gramicidin Channel,Annu. Rev. Biophys. Biomol. Struct. 23, 731-761 (1994),by B. Roux and M. Karplus.

479. The Contribution of Vibrational Entropy to Molecular Association: The Dimerization of Insulin,J. Mol. Biol. 238, 405-414 (1994),by B. Tidor and M. Karplus.

480. Analysis of Two-Residue Turns in Proteins,J. Mol. Biol. 238, 733-747 (1994),by C. Mattos, G. A. Petsko, and M. Karplus.

481. How Does a Protein Fold?Nature 369, 248-251 (1994),by A. S̆ali, E. Shakhnovich, and M. Karplus.

482. Molecular Dynamics Studies of Protein and Peptide Folding and Unfolding,in The Protein Folding Problem and Tertiary Structure Prediction, K. Merz, Jr. and S. Le Grand,Editors, Chapter 7, 195-232 (Birkhäuser, Boston, MA, 1994),by A. Caflisch and M. Karplus.

483. Computational Complexity, Protein Structure Prediction, and the Levinthal Paradox,in The Protein Folding Problem and Tertiary Structure Prediction, K. Merz, Jr. and S. Le Grand,Editors, Chapter 14, 435-508 (Birkhäuser, Boston, MA, 1994),by J. T. Ngo, J. Marks, and M. Karplus.

484. Molecular Recognition: An Example from Ligand Binding to Proteins,in Computational Approaches in Supramolecular Chemistry 426, G. Wipff, Editor, 477-494(Kluwer Academic Publishers, 1994),by M. Karplus and F.T.K. Lau.

485. Phosphate Ester Hydrolysis: Calculation of Gas-phase Reaction Paths and Solvation Effects,J. Chem. Soc. Faraday Trans. 90, 1763-1770 (1994),by A. Dejaegere, X. Liang, and M. Karplus.

486. Phase Diagram of a Model Protein Derived by Exhaustive Enumeration of the Conformations,J. Chem. Phys. 101, 1444-1451 (1994),by A. Dinner, A. S̆ali, M. Karplus, and E. Shakhnovich.

487. HOOK: A Program for Finding Novel Molecular Architectures that Satisfy the Chemical and StericRequirements of a Macromolecule Binding Site,Proteins: Structure, Function & Genetics 19, 199-221 (1994),by M. B. Eisen, D. C. Wiley, M. Karplus, and R. E. Hubbard.

488. Dynamics of tRNA: Experimental Neutron Spectra Compared with a Normal Mode Analysis,Israel J. Chem. 34, 233-238 (1994),by F. Nardi, W. Doster, B. Tidor, M. Karplus, S. Cusack, and J. C. Smith.

489. Free Energy Simulations: The Meaning of the Individual Contributions from a Component Analysis,Proteins: Structure, Function & Genetics 20, 25-33 (1994),by S. Boresch, G. Archontis, and M. Karplus.

490. Cis-Trans Imide Isomerization of the Proline Dipeptide,J. Am. Chem. Soc. 116, 11931-11937 (1994),by S. Fischer, R. L. Dunbrack, Jr. and M. Karplus.

491. Pathways for Conformational Interconversion of Calix[4]arenes,J. Am. Chem. Soc. 117, 1611-1620 (1995),by S. Fischer, P. D. J. Grootenhuis, L. C. Groenen, W. P. van Hoorn, F.C.J.M. van Veggel, D. N.Reinhoudt, and M. Karplus.

492. Theoretical Studies of Protein Folding & Unfolding,Current Opinion in Structural Biology 5, 58-73 (1995),by M. Karplus and A. S̆ali.

493. Protein Dynamics: From the Native to the Unfolded State and Back Again,in Modelling of Biomolecular Structures and Mechanisms, A. Pullman et al., editors, 69-84(Kluwer Academic Publishers, 1995),by M. Karplus, A. Caflisch, A. S̆ali, and E. Shakhnovich.

494. Simulations of Macromolecules by Multiple Time-Step Methods,J. Phys. Chem. 99, 5680-5697 (1995),by M. Watanabe and M. Karplus.

495. pH Dependence of Binding Reactions from Free Energy Simulations and Macroscopic ContinuumElectrostatic Calculations: Application to 2´GMP / 3´GMP Binding to Ribonuclease T1 andImplications for Catalysis,J. Mol. Biol. 247, 774-807 (1995),by A.D. MacKerell Jr., M.S. Sommer and M. Karplus.

496. Neural Networks for Secondary Structure and Structural Class Predictions,Pro