Modeling the Ligand Effect on the Structure of CYP 450 Within the Density Functional Theory-Reference-Cited by-同舟云学术

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Modeling the Ligand Effect on the Structure of CYP 450 Within the Density Functional Theory

Published:2022-05-02 Issue:18 Volume:126 Page:2818-2824
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Dutra Matthew¹^ORCID,McElhenney Shannon¹,Manley Olivia²,Makris Tom²^ORCID,Rassolov Vitaly¹^ORCID,Garashchuk Sophya¹^ORCID

Affiliation:

1. Department of Chemistry & Biochemistry, University of South Carolina, Columbia, South Carolina 29208, United States

2. Department of Molecular & Structural Biochemistry, North Carolina State University, Raleigh, North Carolina 27607, United States

Funder

Division of Chemistry

Office of the Vice President for Research, University of South Carolina

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c01783

Reference52 articles.

1. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

2. Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis

3. The reactivity of the active metal oxo and hydroxo intermediates and their implications in oxidations

4. Computational Protocol to Understand P450 Mechanisms and Design of Efficient and Selective Biocatalysts

Cited by 1 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. Experimental and Theoretical Examination of the Kinetic Isotope Effect in Cytochrome P450 Decarboxylase OleT;The Journal of Physical Chemistry B;2022-05-04

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