COMPThursday, 1 September 2005

1:00 PM-5:00 PM Washington DC Convention Center -- 151A, Oral
General Oral -- Molecular Mechanics and Simulation
Organizer:Jeffry D. Madura
Presiding:Peter E Krouskop
1:00 PMA QM/MM calculation of the reduction potential of flavin adenine dinuclotide in medium chain Acyl-CoA dehydrogenase using SCC-DGTB-GHO method
Sudeep Bhattacharyay, Marian T. Stankovich, Jiali Gao
1:20 PMQM/MM study of the 1H NMR and 205Tl NMR spectra of thallium bound G-quadruplex from Oxytricha nova
Christina M Ragain, Jose A. Gascon, Michelle L. Gill, Scott A Strobel, J Patrick Loria, Victor S. Batista
1:40 PMA self-consistent QM/MM protocol for the description of protein polarization
Jose A. Gascon, Siegfried S. F. Leung, Enrique R. Batista, Victor Batista
2:00 PMThe Effective Fragment Potential method for solvation: Modeling bulk behavior with molecular dynamics
Heather M Netzloff, Mark S. Gordon
2:20 PMIntermission
2:30 PMCalculating absolute free energies using a "smart" reference system
F. Marty Ytreberg, Daniel M. Zuckerman
2:50 PMAdvances in conformational sampling and free energy calculations via adiabatic dynamics
Jerry B. Abrams, Lula Rosso, Mark E. Tuckerman
3:10 PMRelaxation simulations of a multiple-copy region in locally enhanced sampling indicates the large change in free energy surface through mean-field approximation
Zunnan Huang, C. Adam Hixson, Ralph A. Wheeler
3:30 PMDirect calculation of binding free energy of biological ligands using Fujitsu BioServer
Hideaki Fujitani, Yoshiaki Tanida, Masakatsu Ito, Michael R. Shirts, Guha Jayachandran, Eric J. Sorin, Vijay S. Pande
3:50 PMIntermission
4:00 PMFlexligdock: A flexible ligand-protein docking algorithm
Peter R. Oledzki, Richard M. Jackson, Paul C. Lyon
4:20 PMStandard binding free energy: Aromatic molecules bind T4 lysozyme mutant
Yuqing Deng, Benoit Roux
4:40 PMCalculation of local pressure tensors in systems with many-body interactions
Hendrik Heinz, Wolfgang Paul, Kurt Binder

Previous Session -- General Oral -- Molecular Mechanics and Simulation

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

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