Comparison of two simulation methods to compute solvation free energies and partition coefficients
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23127/fullpdf
Reference98 articles.
1. Statistical Mechanics of Fluid Mixtures
2. Free Energy Calculations
3. New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles
4. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems
5. Efficient estimation of free energy differences from Monte Carlo data
Cited by 30 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. Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State;The Journal of Physical Chemistry B;2024-04-05
2. Balancing computational chemistry's potential with its environmental impact;Green Chemistry;2024
3. Predicting octanol/water partition coefficients using molecular simulation for the SAMPL7 challenge: comparing the use of neat and water saturated 1-octanol;Journal of Computer-Aided Molecular Design;2021-09-08
4. From adaptive resolution to molecular dynamics of open systems;The European Physical Journal B;2021-09
5. Prediction of solvation free energy and partition coefficient of polychlorinated biphenyls using thermodynamic integration;Chemical Physics Letters;2020-09
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