COMPTuesday, August 18, 2009

1:20 PM-5:00 PM Walter E. Washington Convention Center -- 147B, Oral
Protein Dynamics and Function
Methodology
Organizer, Presidings:Huan-Xiang Zhou
Gerhard Hummer
1:20 PMX-Pol potential: An explicit quantal force field for protein dynamics and function
Jiali Gao
2:00 PMAnton: A specialized machine for millisecond-scale molecular dynamics simulations of proteins
David E. Shaw
2:40 PMTesting and validation of the newly developed drude polarizable force field for CHARMM
Pedro E. M. Lopes, Ji Hyun Shim, Benot Roux, Alexander D. MacKerell Jr.
3:00 PMIntermission
3:20 PMProtein dynamics from atomistic and coarse-grained simulations
Qiang Cui
4:00 PMReorganization free energies for electron transfer systems with different protein folds: Comparing cytochrome c, cytochrome b5, and a 4-helix bundle
Varomyalin Tipmanee, Harald Oberhofer, Jochen Blumberger
4:20 PMTheoretical studies of the role of water in interprotein ET between cytochrome b5 and myoglobin
Shahar Keinan, Ravindra Venkatramani, Judith M. Nocek, David N. Beratan, Brian M. Hoffman
4:40 PMProtein heat capacity calculated from replica-exchange molecular dynamics simulations with different implicit solvent models
In-Chul Yeh, Michael S. Lee, Mark Olson

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The 238th ACS National Meeting, Washington, DC, August 16-20, 2009