COMPSunday, August 16, 2009

1:30 PM-5:25 PM Walter E. Washington Convention Center -- 143A, Oral
Computational Chemistry in the Discovery & Development of Novel Anti-Infective Agents
Organizer, Presidings:G. Scott Weston
Ryszard J. Czerminski
John I. Manchester
1:30 PMIntroductory Remarks
1:40 PMSome observations on the quality of 3D QSAR data sets
Ryszard J. Czerminski, C Eyermann, John I. Manchester
2:10 PMAutoGrow: A novel algorithm for protein inhibitor design
Jacob D. Durrant, Rommie E Amaro, J Andrew McCammon
2:40 PMComputational models of the action of protegrin antimicrobial peptides: Transient ion diffusion and osmotic swelling
Dan Bolintineanu, Ehsan Hazrati, Allison A. Langham, Robert I. Lehrer, H. Ted Davis, Yiannis N. Kaznessis
3:10 PMIntermission
3:25 PMDesign of new antibacterial drugs: Computational approaches that take advantage of the rapid generation of multiple co-crystal structures
John Finn
3:55 PMHeme oxygenase as antimicrobial target: Results from computer-aided drug design and experiment
Pedro E. M. Lopes, Angela Wilks, Alexander D. MacKerell Jr.
4:25 PMMethodologies for efficient knowledge-based antibody homology modeling
Johannes Maier
4:55 PMPrediction of drug resistance using all-atom molecular simulations
Robert C. Rizzo

Previous Session -- Computational Chemistry in the Discovery & Development of Novel Anti-Infective Agents

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

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