Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface-Reference-Cited by-同舟云学术

Hybrid Quantum and Classical Simulations of the Dihydrofolate Reductase Catalyzed Hydride Transfer Reaction on an Accurate Semi-Empirical Potential Energy Surface

Published:2011-09-14 Issue:10 Volume:7 Page:3420-3437
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Doron Dvir¹,Major Dan Thomas¹,Kohen Amnon²,Thiel Walter³,Wu Xin³

Affiliation:

1. Department of Chemistry, 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

3. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2004808

Reference110 articles.

1. Structure, Dynamics, and Catalytic Function of Dihydrofolate Reductase

2. In search of dihydrofolate reductase

3. Enzymatic Reaction Mechanisms

4. Catalytic Mechanism of Dihydrofolate Reductase Enzyme. A Combined Quantum-Mechanical/Molecular-Mechanical Characterization of Transition State Structure for the Hydride Transfer Step

5. Construction and evaluation of the kinetic scheme associated with dihydrofolate reductase from Escherichia coli

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