Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
Author:
Affiliation:
1. Schrödinger, Inc., 120 West 45th Street, New York, New York 10036, United States
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00660
Reference46 articles.
1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
2. Using AMBER18 for Relative Free Energy Calculations
3. Assessment of Binding Affinity via Alchemical Free-Energy Calculations
4. Large scale relative protein ligand binding affinities using non-equilibrium alchemy
5. Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations
Cited by 54 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. Automated Adaptive Absolute Binding Free Energy Calculations;Journal of Chemical Theory and Computation;2024-09-10
2. Computational identification and analysis of CNP0269688 as a natural product inhibitor disrupting the interaction between the HIV matrix domain and tRNA;Frontiers in Chemistry;2024-09-02
3. Robust Prediction of Relative Binding Energies for Protein–Protein Complex Mutations Using Free Energy Perturbation Calculations;Journal of Molecular Biology;2024-08
4. Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions;Journal of Chemical Information and Modeling;2024-06-19
5. Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations;2024-04-24
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