Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface-Reference-Cited by-同舟云学术

Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface

Published:2012-10-01 Issue:11 Volume:8 Page:4786-4796
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Vardi-Kilshtain Alexandra¹,Major Dan Thomas¹,Kohen Amnon²,Engel Hamutal¹,Doron Dvir¹

Affiliation:

1. Department of Chemistry and the Lise Meitner-Minerva Center of Computational Quantum Chemistry, Bar-Ilan University, Ramat-Gan 52900, Israel

2. Department of Chemistry, University of Iowa, Iowa City, Iowa 52242, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300628e

Reference85 articles.

1. Prediction of Structurally Conserved Regions of D-Specific Hydroxy Acid Dehydrogenases by Multiple Alignment with Formate Dehydrogenase

2. Catalytic mechanism and application of formate dehydrogenase

3. Improved synthesis of chiral alcohols with Escherichia coli cells co-expressing pyridine nucleotide transhydrogenase, NADP+-dependent alcohol dehydrogenase and NAD+-dependent formate dehydrogenase

4. Enantioselective reduction of carbonyl compounds by whole-cell biotransformation, combining a formate dehydrogenase and a (R)-specific alcohol dehydrogenase

5. Synthesis and use of enantiomerically pure tert-leucine

Cited by 25 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Utilization of Cofactor Binding Energy for Enzyme Catalysis: Formate Dehydrogenase-Catalyzed Reactions of the Whole NAD Cofactor and Cofactor Pieces;Biochemistry;2023-07-18

2. Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Solution;Journal of Chemical Theory and Computation;2020-01-06

3. Nuclear quantum effects in enzymatic reactions: simulation of the kinetic isotope effect of phenylethylamine oxidation catalyzed by monoamine oxidase A;Physical Chemistry Chemical Physics;2020

4. Examination of the performance of semiempirical methods in QM/MM studies of the SN2-like reaction of an adenylyl group transfer catalysed by ANT4′;Theoretical Chemistry Accounts;2019-10-09

5. The transition state and cognate concepts;Advances in Physical Organic Chemistry;2019