Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450-Reference-Cited by-同舟云学术

Development of Accurate DFT Methods for Computing Redox Potentials of Transition Metal Complexes: Results for Model Complexes and Application to Cytochrome P450

Published:2012-02-03 Issue:2 Volume:8 Page:442-459
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hughes Thomas F.¹,Friesner Richard A.¹

Affiliation:

1. Department of Chemistry, Columbia University, New York, New York 10027, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2006693

Reference97 articles.

1. QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism

2. P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

3. Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

4. Intermediates in Dioxygen Activation by Methane Monooxygenase: A QM/MM Study

5. Making Oxygen with Ruthenium Complexes

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