Assessing the Performance of Metadynamics and Path Variables in Predicting the Binding Free Energies of p38 Inhibitors-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Assessing the Performance of Metadynamics and Path Variables in Predicting the Binding Free Energies of p38 Inhibitors

Published:2012-03-29 Issue:4 Volume:8 Page:1165-1170
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Saladino G.¹,Gauthier L.²,Bianciotto M.²,Gervasio F. L.¹

Affiliation:

1. Structural Biology and Biocomputing Programme, Spanish National Cancer Research Centre (CNIO), c/Melchor Fernandez Almagro 3, 28029, Madrid, Spain

2. Structure, Design, Informatics, Lead Generation to Candidate Realization, Sanofi R&D, 195 route d’Espagne, Toulouse, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3001377

Reference44 articles.

1. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases

2. A new method for predicting binding affinity in computer-aided drug design

3. A Molecular Basis for the Selectivity of Thiadiazole Urea Inhibitors with Stromelysin-1 and Gelatinase-A from Generalized Born Molecular Dynamics Simulations

4. Binding of a Diverse Set of Ligands to Avidin and Streptavidin: An Accurate Quantitative Prediction of Their Relative Affinities by a Combination of Molecular Mechanics and Continuum Solvent Models

Cited by 42 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. Mechanism of phosphate release from actin filaments;Proceedings of the National Academy of Sciences;2024-07-09

2. Deep learning path-like collective variable for enhanced sampling molecular dynamics;The Journal of Chemical Physics;2024-05-02

3. Data-Driven Path Collective Variables;Journal of Chemical Theory and Computation;2024-04-15

4. Attempting Well-Tempered Funnel Metadynamics Simulations for the Evaluation of the Binding Kinetics of Methionine Aminopeptidase-II Inhibitors;Journal of Chemical Information and Modeling;2023-12-07

5. Mechanism of Phosphate Release from Actin Filaments;2023-08-05

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