Problem Statement and Motivation Key Achievements and Future Goals Technical Approach Investigator:...
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Transcript of Problem Statement and Motivation Key Achievements and Future Goals Technical Approach Investigator:...
Problem Statement and Motivation
Key Achievements and Future GoalsTechnical Approach
Design principle of Protein’s Mechanical Resistance Investigator: Hui Lu, Ph.D., Bioengineering,
Collaborators: Julio Fernandez (Columbia University), Hongbin Li (U of British Columbia)
• Mechanical signals play key role in physiological processes by controlling protein conformational changes
• Uncover design principles of mechanical protein stability
• Relationship between protein structure and mechanical response; Deterministic design of proteins
• Atomic level of understanding is needed from biological understanding and protein design principles
• Identified key force-bearing patch that controlled the mechanical stability of proteins.
• Discovered a novel pathway switch mechanism for tuning protein mechanical properties.
• Calculated how different solvent affect protein’s mechanical resistance.
• Goal: Computationally design protein molecules with specific mechanical properties for bio-signaling and bio-materials.
• All-atom computational simulation for protein conformational changes – Steered Molecular Dynamics
• Free energy reconstruction from non-equilibrium protein unfolding trajectories
• Force partition calculation for mechanical load analysis
• Modeling solvent-protein interactions for different molecules
• Coarse-grained model with Molecular dynamics and Monte Carlo simulations
Problem Statement and Motivation
Key Achievements and Future GoalsTechnical Approach
Atomic & Molecular BioNanotechnologyG.Ali Mansoori, Bio & Chem Eng Depts
Prime Grant Support: ARO, KU, UMSL, ANL
• Diamondoids and Gold Nanoparticle - based nanobiotechnology - Applications for Drug Delivery.
• Quantum and statistical mechanics of small systems - Development of ab initio models and equations of state of nanosystems. Phase transitions, fragmentations.
• Molecular dynamics simulation of nano systems - Non-extensivity and internal pressure anomaly.
• DNA-Dendrimers nano-cluster formation.
• DNA-Dendrimer Nano-Cluster Electrostatics (CTNS, 2005)• Nonextensivity and Nonintensivity in Nanosystems - A Molecular
Dynamics Sumulation J Comput & Theort Nanoscience (CTNS,2005)
• Principles of Nanotechnology (Book) World Scientific Pub. Co (2005)
• Statistical Mechanical Modeling and its Application to Nanosystems Handbook of Theor & Comput Nanoscience and Nanotechnology (2005)
• Phase-Transition and Fragmentation in Nano-Confined Fluids J Comput & Theort Nanoscience (2005).
• Interatomic Potential Models for Nanostructures" Encycl Nanoscience & Nanotechnology (2004).
• Nanoparticles-Protein Attachment
• Nano-Imaging (AFM & STM), Microelectrophoresis
• Ab Initio computations (Applications of Gaussian 98)
• Nano-Systems Simulations (Molecular Dynamics)
• Nano-Thermodynamics and Statistical Mechanics
Problem Statement and Motivation
Key Achievements and Future GoalsTechnical Approach
Integrating Nanostructures with Biological StructuresInvestigators: M. Stroscio, ECE and BioE; M. Dutta, ECE
Prime Grant Support: ARO, NSF, AFOSR, SRC, DARPA, DHS
• Coupling manmade nanostructures with biological structures to monitor and control biological processes.
• For underlying concepts see Biological Nanostructures and Applications of Nanostructures in Biology: Electrical, Mechanical, & Optical Properties, edited by Michael A. Stroscio and Mitra Dutta (Kluwer, New York, 2004).
• Numerous manmade nanostructures have been functionalized with biomolecules
• Nanostructure-biomolecule complexes have been used to study a variety of biological structures including cells
• Interactions between nanostructures with biomolecules and with biological environments have been modeled for a wide variety of systems
• Ultimate goal is controlling biological systems at the nanoscale
• Synthesis of nanostructures
• Binding nanostructures to manmade structures
• Modeling electrical, optical and mechanical properties of nanostructures
• Experimental characterization of integrated manmade nanostructure-biological structures