Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1,6-bisphosphatase inhibitors
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.21791/fullpdf
Reference50 articles.
1. Statistical Mechanical Theory of Transport Processes. VII. The Coefficient of Thermal Conductivity of Monatomic Liquids
2. Ligand-receptor interactions
3. Monte Carlo simulation of differences in free energies of hydration
4. A free energy perturbation study of solvation in methanol and dimethyl sulfoxide
Cited by 7 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. Application of per-residue energy decomposition to identify the set of amino acids critical for in silico prediction of COX-2 inhibitory activity;Heliyon;2020-10
2. Performance Evaluation of Docking Programs- Glide, GOLD, AutoDock & SurflexDock, Using Free Energy Perturbation Reference Data: A Case Study of Fructose-1, 6-bisphosphatase-AMP Analogs;Mini-Reviews in Medicinal Chemistry;2020-07-23
3. Free Energy Calculations to Estimate Ligand-Binding Affinities in Structure-Based Drug Design;Current Pharmaceutical Design;2014-05-31
4. Drug Design for Protein Kinases and Phosphatases: Flexible-Receptor Docking, Binding Affinity and Specificity, and Drug-Binding Kinetics;Current Pharmaceutical Design;2013-06-01
5. Advances in Binding Free Energies Calculations: QM/MM-Based Free Energy Perturbation Method for Drug Design;Current Pharmaceutical Design;2013-06-01
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