How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase-Reference-Cited by-同舟云学术

How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase

Published:2016-08-20 Issue:8 Volume:17 Page:1372
ISSN:1422-0067
Container-title:International Journal of Molecular Sciences
language:en
Short-container-title:IJMS

Author:

Li Yanwei,Zhang Ruiming,Du Likai,Zhang Qingzhu,Wang Wenxing

Funder

National Natural Science Foundation of China

China Postdoctoral Science Foundation

Publisher

MDPI AG

Subject

Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis

Link

http://www.mdpi.com/1422-0067/17/8/1372/pdf

Reference38 articles.

1. Computational enzymology

2. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

3. De novo computational design of retro-aldol enzymes;Jiang;Science,2008

4. Computational design of biological catalysts

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

Cited by 17 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. Influence of the quantum mechanical region size in QM/MM modelling: A case study of fluoroacetate dehalogenase catalyzed C F bond cleavage;Computational and Theoretical Chemistry;2021-10

2. IsPETase- and IsMHETase-Catalyzed Cascade Degradation Mechanism toward Polyethylene Terephthalate;ACS Sustainable Chemistry & Engineering;2021-07-15

3. QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme;Topics in Catalysis;2021-03-15

4. Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach;Chemosphere;2020-09

5. Biodegradation mechanism of polycaprolactone by a novel esterase MGS0156: a QM/MM approach;Environmental Science: Processes & Impacts;2020