Date & Time |
7 December 2006 (Thu), 3:30 pm - 5:00 pm
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|---|---|
Place |
8F larger seminar room, Sengen site
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Speaker |
Prof. M. L. Klein, FRS
|
Affiliation |
Director of Laboratory for Research on the Structure of Matter & Director of Center for Molecular Modeling, University of Pennsylvania
|
Title |
Proton shuttles and enzyme catalysis
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Abstract |
The talk will outline some recent attempts by my research group (www.cmm.upenn.edu) to employ the QM/MM Car-Parrinello based DFT methodology to some topical problems in enzyme catalysis. The mechanistic insights thus obtained are already useful to experimentalist notwithstanding the severe limitations on both the electonic structure aspects and the accessible time scales for phase space sampling.
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Contact |
Dr. Yoshitaka Tateyama(館山佳尚) 
|
Proton shuttles and enzyme catalysis
