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Free Energy Perturbation and Molecular Dynamics Studies of [1 6 ]Starand with Various Alkali Metal Ions

✍ Scribed by Cho, Seung Joo; Kollman, Peter A.


Book ID
126834051
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
152 KB
Volume
64
Category
Article
ISSN
0022-3263

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Molecular dynamics and free energy pertu
✍ Peter L. Cummins; Jill E. Gready πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 228 KB πŸ‘ 2 views

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