Computational Methods for the Study of Enzymic Reaction Mechanisms. 1. Application to the Hydride Transfer Step in the Catalysis of Dihydrofolate Reductase
- 31 August 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 106 (38) , 9934-9944
- https://doi.org/10.1021/jp021070q
Abstract
No abstract availableKeywords
This publication has 55 references indexed in Scilit:
- Protein Dynamics in Enzymatic Catalysis: Exploration of Dihydrofolate ReductaseJournal of the American Chemical Society, 1999
- Proton and Hydride Transfers in Solution: Hybrid QM/MM Free Energy Perturbation StudyThe Journal of Physical Chemistry, 1996
- Linear Free Energy Relationships with Quantum Mechanical Corrections: Classical and Quantum Mechanical Rate Constants for Hydride Transfer between NAD+ Analogs in SolutionsJournal of the American Chemical Society, 1995
- Structure-Activity Relationships for the 8-Alkylpterins: A New Class of Mechanism-Based Substrates for Dihydrofolate Reductase (DHFR)Biochemistry, 1995
- pH Dependence of Enzyme Reaction Rates and Deuterium Isotope Effects on the Reduction of a New Mechanism-Based Substrate by Dihydrofolate Reductase (DHFR)Biochemistry, 1995
- A two-dimensional energy surface for a type II SN2 reaction in aqueous solutionJournal of the American Chemical Society, 1993
- Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutionsThe Journal of Physical Chemistry, 1991
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- Hydride-abstraction reactions from cycloheptatriene and 1-carbamoylcycloheptatriene. Effect of the CONH2 group orientation on the reactivity difference of the exo and endo hydrogen toward hydride abstraction. A quantum-chemical studyJournal of the American Chemical Society, 1983
- Hydride-donation reaction of reduced nicotinamide adenine dinucleotide. 1. MINDO/3 and STO-3G calculations on analog reactions with cyclopropene, tropylidene, and 1,4-dihydropyridine as hydride donors and the cyclopropenium cation as acceptorJournal of the American Chemical Society, 1981