COMPMonday, 29 August 2005

8:00 PM-10:00 PM Washington DC Convention Center -- Hall A, Sci-Mix
Sci-Mix
Presiding:Wendy D. Cornell
 Dynamics of single-substrate continuous cultures: An integrated model of bacterial cell
Shakti Gupta, Sergei S. Pilyugin, Atul Narang
 Parallel computing in the undergraduate chemistry curriculum
Khamis Siam
 Solid state DFT methods and the property prediction of energetic materials
Jennifer A. Ciezak, S. F. Trevino
 MM/PBSA studies on conformational changes of Yersinia Protein Tyrosine Phosphatase and use in structure-based inhibitor design
Xin Hu, C. Erec Stebbins
 RMSD: Routine measure stirs doubts
Jeremy J Yang
 Controllable water channel gating of nanometer dimensions
Rongzheng Wan, J. Li, Hangjun Lu, Haiping Fang
 Development and application of a novel software for asymmetric catalyst design
Christopher R. Corbeil, Nicolas Moitessier
 Learning chemistry from available compounds
Geoffrey Skillman, Roger Sayle
 Library design based on privileged structures through docking and direct design in the protein binding pocket
Christof Gerlach, Hans FG Velec, Michael Smolinski, David G. Hangauer, Andreas Heine, Gerhard Klebe
 Schering-Plough 3-D: A web-based application to share 3-D project information
Johannes Voigt, Ravi Radhakrishnan, Corey Strickland
 Standard reference simulations for docking and scoring: Enabling robust computational screening for drug design
A. Jayne Oliver-Kapur, Anne M. Chaka, Michael K. Gilson, Frederick P Schwarz
 Wavelet transforms for calculating time-dependent vibrational frequencies from dynamics simulations
Ralph A. Wheeler, Asif Rahaman
 Accurate calculations of interaction energies of H-bonded clusters
Jun Cui, Valerie N. McCarthy, Richard A. Christie, Kenneth D. Jordan
 Computational analysis and prediction of bioisosteres
Joseph Ban, Robert Tolbert, Anthony Nicholls, Geoffrey Skillman
 Do similar ligands bind in a similar fashion?
Jonas Boström, Anders Hogner, Stefan Schmitt
 Dynamic equilibrium between fast and slow forms of thrombin: A structural investigation of thrombin paradox
Divi Venkateswarlu, Lee G. Pedersen
 Homology modeling, docking and molecular dynamics simulation of class I HDACs
Di-Fei Wang, Olaf G. Wiest, Paul Helquist
 Modeling gene regulatory networks
Peng Zhang, Ming Ouyang, William J. Welsh
 Simulation of water soluble potassium channel
One-Sun Lee, Jonathan Bronson, Jeffery G. Saven

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

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