Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation
Author:
Affiliation:
1. Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel
Funder
Israel Science Foundation
Publisher
American Chemical Society (ACS)
Subject
Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis
Link
https://pubs.acs.org/doi/pdf/10.1021/jacs.5b08737
Reference62 articles.
1. Dynamics of folded proteins
2. Molecular dynamics simulations of biomolecules
3. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
4. Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)
5. QM/MM Methods for Biomolecular Systems
Cited by 84 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. Cytochrome P450 Enzyme Design by Constraining Catalytic Pocket in Diffusion model;2024-01-08
2. Electrostatic interaction and regioselectivity enhancement in proline cis-4-hydroxylase for L-pipecolic acid hydroxylation;Molecular Catalysis;2024-01
3. Computational Characterization of the Reactivity of Compound I in Unspecific Peroxygenases;The Journal of Physical Chemistry B;2023-12-14
4. C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by ω-Pyridyl Fatty Acyl Amino Acids;Molecular Catalysis;2023-11
5. A Simple Access to γ‐ and ε‐Keto Arenes via Enzymatic Divergent C─H Bond Oxyfunctionalization;Advanced Science;2023-10-23
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3