COMPSunday, August 16, 2009

8:30 AM-11:35 AM Walter E. Washington Convention Center -- 146C, Oral
The Role of Quantum Chemistry in Chemical Biology and Medicinal Chemistry
Reaction Mechanisms in Biological Systems
Organizer, Presiding:Antonio M. Ferreira
8:30 AMIntroductory Remarks
8:50 AMDFT and ONIOM(DFT:MM) computational studies of myo-inositol oxygenase: Insights into the (superoxo)diiron(III/III) intermediate and reaction mechanism
Hajime Hirao, Keiji Morokuma
9:40 AMIntermission
9:55 AMQuantum mechanics-coupled AMBER ff99 compatible heme parameters for the P450 catalytic cycle
Kiumars Shahrokh, Garold S. Yost, Thomas E. Cheatham III
10:45 AMSubstrate hydroxylation by the P450s: Is there any consensus mechanism?
N. R. Jena

The Role of Quantum Chemistry in Chemical Biology and Medicinal Chemistry -- Next Session

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

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