COMPWednesday, 31 August 2005

1:20 PM-5:20 PM Washington DC Convention Center -- 150A, Oral
General Oral -- Molecular Mechanics and Simulation
Organizer:Jeffry D. Madura
1:20 PMDiameter and chiral dependence of the radial breathing mode in single-walled carbon nanotubes
Hadley M. Lawler, J.W. Mintmire, Dennis Areshkin, C.T. White
1:40 PMQuantum mechanical reaction rate constants by vibrational configuration interaction
Arindam Chakraborty, Donald G. Truhlar
2:00 PMAtomistic simulations of shocks in HMX crystals
Eugenio Jaramillo, Alejandro Strachan, Thomas D. Sewell
2:20 PMOsmolyte (TMAO) effects on the strength of hydrophobic interactions: Origin of osmolyte compatibility
Manoj V. Athawale, Jonathan S Dordick, Shekhar Garde
2:40 PMIntermission
2:50 PMDewetting transition and hydrophobic collapse in protein aggregates
Ruhong Zhou
3:10 PMFolding mechanisms of cold shock proteins
Alfredo E Cardenas, Sergio Urahata, Adam Clarke
3:30 PMMolecular dynamics simulation of folding of a short helical peptide with two disulfide bonds
Ying-Chieh Sun, Yi-Len Tsai
3:50 PMSimulations of polymer nanocomposites
Thomas C. Clancy
4:10 PMIntermission
4:20 PMSimulations of monolayer lubricants on solid surfaces
Douglas L. Irving, Donald W. Brenner
4:40 PMA phenomenological model for surface diffusion: Diffusive dynamics across stochastic potentials
Jeremy M. Moix, Rigoberto Hernandez
5:00 PMMultiscale simulations of sulfonated SIBS triblock copolymers
Jan Andzelm, James M Sloan, Eugene Napadensky, Steven H. McKnight, David Rigby, Jon Baker

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

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

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