Role of Enzyme Flexibility in Ligand Access and Egress to Active Site: Bias-Exchange Metadynamics Study of 1,3,7-Trimethyluric Acid in Cytochrome P450 3A4-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Role of Enzyme Flexibility in Ligand Access and Egress to Active Site: Bias-Exchange Metadynamics Study of 1,3,7-Trimethyluric Acid in Cytochrome P450 3A4

Published:2016-03-23 Issue:4 Volume:12 Page:2101-2109
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Paloncýová Markéta¹,Navrátilová Veronika¹,Berka Karel¹,Laio Alessandro²,Otyepka Michal¹

Affiliation:

1. Regional Centre of Advanced Technologies and Materials, Department of Physical Chemistry, Faculty of Science, Palacký University Olomouc, tř. 17 Listopadu 12, 771 46 Olomouc, Czech Republic

2. SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, 34136 Trieste, Italy

Funder

Czech Science Foundation

Ministerstvo Školství, Mládeže a Telovýchovy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00075

Reference81 articles.

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

2. A Perspective on Enzyme Catalysis

3. Enzymes for chemical synthesis

4. Anatomy of enzyme channels

5. Acetylcholinesterase: Enhanced Fluctuations and Alternative Routes to the Active Site in the Complex with Fasciculin-2

Cited by 45 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. Reinforcing Tunnel Network Exploration in Proteins Using Gaussian Accelerated Molecular Dynamics;Journal of Chemical Information and Modeling;2024-08-15

2. Unraveling the Ligand-Binding Sites of CYP3A4 by Molecular Dynamics Simulations with Solvent Probes;Journal of Chemical Information and Modeling;2024-04-09

3. Equilibrium landscape of ingress/egress channels and gating residues of the Cytochrome P450 3A4;PLOS ONE;2024-03-18

4. The effect of membrane composition on the interaction between human CYP51 and its flavonoid inhibitor - luteolin 7,3′-disulfate;Biochimica et Biophysica Acta (BBA) - Biomembranes;2024-03

5. Water migration through enzyme tunnels is sensitive to choice of explicit water model;2023-08-17

同舟云学术

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