COMPMonday, 29 August 2005

8:25 AM-11:30 AM Washington DC Convention Center -- 150B, Oral
Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap
Biological Applications and Multi-Scaling Methodologies One
Organizer:Sanat Mohanty
Organizer, Presiding:Richard B. Ross
8:25 AMIntroductory Remarks
8:30 AMQuantum mechanical modeling of self-reproducible living PNA chip immersed in the lipid bilayer vesicle controlled by quantum computing logic gates
Arvydas Tamulis, Vykintas Tamulis, Jelena Tamuliene
9:00 AMMulti-scale quantum models for RNA catalysis
Darrin M. York
9:40 AMCoupling between protein and solvent dynamics: Microscopic insights from molecular dynamics simulations
Gustavo A. Carri
10:20 AMIntermission
10:30 AMWater diffusion across nano-bio-assemblies of block copolymers: A coarse-grain simulation study
Goundla Srinivas, Dennis E. Discher, Michael L. Klein
11:00 AMAb initio simulations of folding pathways by molecular dynamics with the united-residue model of polypeptide chains
Mey Khalili, Adam Liwo, Harold A. Scheraga

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The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005