Direct Validation of the Single Step Classical to Quantum Free Energy Perturbation
Author:
Affiliation:
1. School of Chemistry, University of Southampton, Highfield, Southampton, Hampshire, SO17 1BJ, United Kingdom
Funder
Engineering and Physical Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp506459v
Reference41 articles.
1. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
2. High‐Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
3. Efficient estimation of free energy differences from Monte Carlo data
4. Statistical Mechanics of Fluid Mixtures
5. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
Cited by 45 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. Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential;The Journal of Physical Chemistry B;2024-07-08
2. Convergence criteria for single-step free-energy calculations: the relation between the Π bias measure and the sample variance;Chemical Science;2024
3. Accurate and Efficient Multilevel Free Energy Simulations with Neural Network-Assisted Enhanced Sampling;Journal of Chemical Theory and Computation;2023-08-01
4. Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls;The Journal of Physical Chemistry Letters;2023-05-17
5. Multireference Generalization of the Weighted Thermodynamic Perturbation Method;The Journal of Physical Chemistry A;2022-10-27
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