Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model
Author:
Affiliation:
1. Biotechnology Research Institute, National Research Council Canada, 6100 Royalmount Avenue, Montreal, Quebec H4P 2R2, Canada
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct9006037
Reference52 articles.
1. Calculation of Protein-Ligand Binding Affinities
2. Virtual screening strategies in drug discovery
3. Solvation energy in protein folding and binding
4. Free energies of hydration of solute molecules. 2. Application of the hydration shell model to nonionic organic molecules
5. Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models
Cited by 32 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. Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment;Journal of Chemical Theory and Computation;2023-12-27
2. Solvated interaction energy: from small-molecule to antibody drug design;Frontiers in Molecular Biosciences;2023-06-07
3. Solvation Thermodynamics of Solutes in Water and Ionic Liquids Using the Multiscale Solvation-Layer Interface Condition Continuum Model;Journal of Chemical Theory and Computation;2022-08-24
4. Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method;Journal of Computer-Aided Molecular Design;2017-10-05
5. Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson–Boltzmann Solvent;Journal of Chemical Theory and Computation;2017-05-02
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