Water molecules at protein–drug interfaces: computational prediction and analysis methods-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Water molecules at protein–drug interfaces: computational prediction and analysis methods

Published:2021 Issue:16 Volume:50 Page:9104-9120
ISSN:0306-0012
Container-title:Chemical Society Reviews
language:en
Short-container-title:Chem. Soc. Rev.

Author:

Samways Marley L.¹^ORCID,Taylor Richard D.²,Bruce Macdonald Hannah E.³⁴^ORCID,Essex Jonathan W.¹^ORCID

Affiliation:

1. School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK

2. Computer-Aided Drug Design, UCB, 216 Bath Road, Slough, SL1 3WE, UK

3. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, 10065, USA

4. MSD, The Francis Crick Institute, 1 Midland Road, London, NW1 1AT, UK

Abstract

In this review we examine computational approaches to explore the structure and thermodynamics of water binding in protein–drug complexes

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CS/D0CS00151A

Reference166 articles.

1. Relibase: Design and Development of a Database for Comprehensive Analysis of Protein–Ligand Interactions

2. Utilising Structural Knowledge in Drug Design Strategies: Applications Using Relibase

3. Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein−Ligand Complexes

4. Statistical survey of the buried waters in the Protein Data Bank

5. Structure-Based Design of Potent Inhibitors of Scytalone Dehydratase: Displacement of a Water Molecule from the Active Site

Cited by 38 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. Dynamics of nucleoplasm in human leukemia cells: A thrust towards designing anti-leukemic agents;Journal of Molecular Graphics and Modelling;2024-09

2. Enthalpic Classification of Water Molecules in Target–Ligand Binding;Journal of Chemical Information and Modeling;2024-08-13

3. Water position sampling on protein structures based on a 3D distribution function using a weighted Monte Carlo method;Bulletin of the Chemical Society of Japan;2024-06

4. Free Energy Density of a Fluid and Its Role in Solvation and Binding;Journal of Chemical Theory and Computation;2024-03-27

5. Backbone hydration of α -helical peptides: hydrogen-bonding and surface hydrophobicity/hydrophilicity;Molecular Physics;2024-03-05

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