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Nuclear Quantum Effects and Enzyme Dynamics in Dihydrofolate Reductase Catalysis

✍ Scribed by Agarwal, Pratul K.; Billeter, Salomon R.; Hammes-Schiffer, Sharon


Book ID
121347896
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
263 KB
Volume
106
Category
Article
ISSN
0022-3654

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We used molecular dynamics simulation and free energy Ε½ . perturbation FEP methods to investigate the hydride-ion transfer step in the Ε½ . mechanism for the nicotinamide adenine dinucleotide phosphate NADPHdependent reduction of a novel substrate by the enzyme dihydrofolate reductase Ε½ . DHFR . The