COMPThursday, August 20, 2009

8:30 AM-11:40 AM Walter E. Washington Convention Center -- 146C, Oral
Molecular Mechanics
Protein Force Fields & CHARMM Go Together Like Peas & Carrots. Right, Forest?
Organizer:Emilio Xavier Esposito
Presiding:Christina Bergonzo
8:30 AMBuilding a CHARMM polarizable force field for nucleic acids
Christopher M Baker, Victor M. Anisimov, Igor Vorobyov, Alexander D. MacKerell Jr.
9:00 AMDevelopment and testing of protein backbone torsional potentials for the Kirkwood Buff derived force field of peptides and proteins
Feng Chen, Paul E. Smith
9:30 AMEvaluating CHARMM parameters and the λ-dynamics free energy method for structure-based drug design
Jennifer L. Knight, Francesca Bardinelli, Charles L. Brooks III
10:00 AMIntermission
10:10 AMImproving the lipid force field of CHARMM: A quantum mechanical and experimental approach
Jeffery B. Klauda, Richard Venable, Alexander D. MacKerell Jr., Richard W Pastor
10:40 AMSimulation of cis-trans isomerization of the protein peptide bond
Donald Hamelberg
11:10 AMToward an automatic force field parametrization engine: Assignment of parameters by analogy for the CHARMM General Force Field (CGenFF)
Kenno Vanommeslaeghe, Sudhakar Pamidighantam, R. Michael Sheetz, John W. D. Connolly, Adrian E. Roitberg, Alexander D. MacKerell Jr.

Previous Session -- Molecular Mechanics

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

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