COMPMonday, August 17, 2009

1:20 PM-5:00 PM Walter E. Washington Convention Center -- 147B, Oral
Protein Dynamics and Function
Enzyme Catalysis
Organizer, Presidings:Huan-Xiang Zhou
Gerhard Hummer
1:20 PMFree energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path
Weitao Yang
2:00 PMDynamical effects are important in ultrafast reactions but not in enzyme catalysis: Advances in modeling long time enzyme dynamics
Arieh Warshel
2:40 PMComputational delineation of the influence of slow modes on the catalytic step in DNA replication in a high fidelity polymerase
Ravindra Venkatramani, Ravi Radhakrishnan
3:00 PMIntermission
3:20 PMEngineering enzyme:substrate specificity: From free energy simulations to computational protein design
Thomas Simonson, Damien Thompson, Anne Lopes
4:00 PMProton transfer reactions in ketosteroid isomerase.
Dhruva K. Chakravorty, Alexander V Soudackov, Sharon Hammes-Schiffer
4:20 PMLinking enzyme structure, dynamics, and catalysis
Pratul K. Agarwal
4:40 PMProtein flexibility and energy flow during enzyme catalysis
Arvind Ramanathan, Jose M. Borroguero, Christopher J. Langmead, Pratul K. Agarwal

Previous Session -- Protein Dynamics and Function -- Next Session

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

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