Predicting Enzyme–Substrate Specificity with QM/MM Methods: A Case Study of the Stereospecificity of d-Glucarate Dehydratase-Reference-Cited by-同舟云学术

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Predicting Enzyme–Substrate Specificity with QM/MM Methods: A Case Study of the Stereospecificity of d-Glucarate Dehydratase

Published:2013-08-09 Issue:33 Volume:52 Page:5511-5513
ISSN:0006-2960
Container-title:Biochemistry
language:en
Short-container-title:Biochemistry

Author:

Tian Boxue¹²,Wallrapp Frank²,Kalyanaraman Chakrapani²,Zhao Suwen²,Eriksson Leif A.³,Jacobson Matthew P.²

Affiliation:

1. School of Chemistry, National University of Ireland, Galway, Galway, Ireland

2. Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California 94158, United States

3. Department of Chemistry and Molecular Biology, University of Gothenburg, 412 96 Göteborg, Sweden

Publisher

American Chemical Society (ACS)

Subject

Biochemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/bi400546j

Reference26 articles.

1. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

2. Theoretical insights in enzyme catalysis

3. Computer Simulations of Enzyme Catalysis: Methods, Progress, and Insights

4. Mechanisms and Free Energies of Enzymatic Reactions

5. Studying Enzyme Binding Specificity in Acetylcholinesterase Using a Combined Molecular Dynamics and Multiple Docking Approach

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1. A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase;Physical Chemistry Chemical Physics;2023

2. Function Prediction Using Patches, Pockets and Other Surface Properties;From Protein Structure to Function with Bioinformatics;2017

3. What’s My Substrate? Computational Function Assignment of Candida parapsilosis ADH5 by Genome Database Search, Virtual Screening, and QM/MM Calculations;Journal of Chemical Information and Modeling;2016-07-15

4. Data to knowledge: how to get meaning from your result;IUCrJ;2015-01-01

5. Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism-Based Multi-intermediate Docking Approach;PLoS Computational Biology;2014-10-09

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