COMPSunday, August 16, 2009

1:30 PM-4:40 PM Walter E. Washington Convention Center -- 144A, Oral
Molecular Mechanics
Our Blood, Sweat, and Tears
Organizer:Emilio Xavier Esposito
Presiding:Sara E. Nichols
1:30 PMAn image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions
Yuchun Lin, Andrij Baumketner, Shaozhong Deng, Zhenli Xu, Donald Jacobs, Wei Cai
2:00 PMAromatic oligoamide foldamers: Conformational insights from molecular dynamics simulation using reparameterized molecular mechanics force fields regarding aromatic-amide torsions
Zhiwei Liu, Jhenny Galan, Vojislava Pophristic
2:30 PMFully-flexible polarizable water model for classical and multiscale molecular dynamics simulations
Pradip K Biswas
3:00 PMIntermission
3:10 PMPOLARIS: Software and alanine parameters for fast polarizable calculations
George A. Kaminski
3:40 PMPRIMO: A transferable physics-based coarse-grained model for peptides and proteins
Michael Feig, Srinivasa M Gopal
4:10 PMStatistically optimal multidimensional potentials of mean force with large data sets
Michael Shirts, John D. Chodera, Zhiqiang Tan

Molecular Mechanics -- Next Session

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

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