COMPMonday, August 17, 2009

8:30 AM-11:40 AM Walter E. Washington Convention Center -- 144A, Oral
Quantum Chemistry
Quantum Chemistry & Proteins. That's Like Congress & The Senate Getting Along
Organizer:Adrian E. Roitberg
Presiding:Fangyu Ding
8:30 AMAb initio transition state optimizations of the peptidyl transfer reaction in the ribosome
Göran Wallin, Stefan Trobro, Johan Ĺqvist
9:00 AMArtificial reaction coordinate “tunneling” in free energy calculations: The catalytic reaction of RNase H
Edina Rosta, H. Lee Woodcock III, Bernard R. Brooks, Gerhard Hummer
9:30 AMImprovements of a fragment-based quantum chemical approach: The border region problem
Thomas E. Exner, Simon Eckard, Andrea Frank
10:00 AMIntermission
10:10 AMQM/MM Studies of interaction mode of B12-independent dehydratase with glycerol
Yuemin Liu, August A. Gallo, Wu Xu
10:40 AMUsing semiempirical methods to predict Young's moduli of elastomeric proteins
James J P Stewart
11:10 AMWhat happens to amino acids' hydrogen bonding in variable pH?
Mihaela D. Bojin

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