COMPThursday, 1 September 2005

8:00 AM-12:00 PM Washington DC Convention Center -- 151A, Oral
General Oral -- Molecular Mechanics and Simulation
Organizer:Jeffry D. Madura
Presiding:Fiona H Case
8:00 AMIon partitioning at the air-water interface
Becky L. Eggimann, J. Ilja Siepmann
8:20 AMIonic activities in brine solution from computer simulation
Peter E Krouskop, Jeffry D. Madura, Thomas J. Dick
8:40 AMCarbon dioxide sequestration: MM CO2/ brine simulations
Thomas J. Dick, Jeffry D. Madura
9:00 AMMolecular simulation at constant pH: Direct approach from a semigrand partition function
Harry A Stern
9:20 AMIntermission
9:30 AMRefining the structure of lipid bilayers with insight from molecular dynamics simulations
Jeffery B. Klauda, Richard W Pastor, Norbert Kucerka, Bernard R. Brooks, John F. Nagle
9:50 AMComparison of the CHARMM27, AMBER4.1 and BMS nucleic acid force fields via free energy calculations of base flipping
U. Deva Priyakumar, Alexander D. MacKerell Jr.
10:10 AMComplete structural and dynamical solution equilibrated model for Tissue Factor/Factor VIIa
Coray M Colina, Divi Venkateswarlu, Robert E Duke, Lalith Perera, Tom Darden, Lee G. Pedersen
10:30 AMMolecular basis for the Cu2+ binding induced destabilization of beta2-Microglobulin revealed by MD simulation
Nan-jie Deng, Lisa Yan, Deepak Singh, Piotr Cieplak
10:50 AMIntermission
11:00 AMMolecular modeling of Lysl_tRNA synthetase: Simulation meets experiment
Ian R. Gould
11:20 AMSimulating E-selectin complex with calcium ion and sialyl LewisX with a polarizable force field
George A. Kaminski
11:40 AMRefining the computational procedures for predicting complex hydrogen bonding patterns in crystals
Paul H Young, Howard Y. Ando

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