COMPThursday, 1 September 2005

8:30 AM-12:10 PM Washington DC Convention Center -- 150B, Oral
Computational Chemistry in the Discovery and Development of New Anti-Infective Agents
Organizer:G. Scott Weston
8:30 AMStructure-based inhibitor design vs. beta-lactamase
Brian Shoichet, Donatella Tondi, Federica Morandi, Kerim Babaoglu
9:00 AMStructure guided design, synthesis and characterization of novel inhibitors of bacterial enoyl ACP reductase
Henry W. Pauls, David D. Manning, Dejian Xie, Thuy N. Duong, Helene Y. Decornez, Douglas Kitchen, Teresa Clarke, Mandy Dorsey, Donald E. Awrey, Nachum Kaplan, Elias Bardouniotis, Rosanne Thalakada, Fernando Martin, Judd Berman
9:30 AMModeling of enoyl reductase inhibition by triclosan analogs
Jeffrey P. Wolbach, Richard R. Hark, Jonilyn G. Longenecker, Paul D. Schettler Jr., Jason Strobl
10:00 AMBack to the future: A computational, chemical and structural study of dihydropteroate synthase as a target for the discovery of new antimicrobial agents
Richard E. Lee, Stephen W. White, Kerim Babaoglu, Kirk Hevener, Kristopher Virga, Jianjun Qi, Iain Kerr, Smriti Mehra
10:30 AMIntermission
10:40 AMDesign of antibiotics targeting ribosomal decoding-site RNA
Thomas Hermann
11:10 AMStereochemical distinction using computed nuclear shieldings
Keith W. Wiitala, Christopher J. Cramer, Thomas R. Hoye
11:40 AMRole of conformational relaxation and entropy in the computation of binding affinities of flexible peptides with their protein targets
Louis Carlacci, Michael S. Lee, Mark Olson

Computational Chemistry in the Discovery and Development of New Anti-Infective Agents -- Next Session

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

Symposium Grid -- Biotech -- Session Listing

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