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