Estimating thermodynamic expectations and free energies in expanded ensemble simulations: Systematic variance reduction through conditioning
Author:
Affiliation:
1. CEA, DEN, Service de Recherches de Métallurgie Physique, Université Paris-Saclay, F-91191 Gif-sur-Yvette, France
2. Université Paris-Est, CERMICS (ENPC), INRIA, F-77455 Marne-la-Vallée, France
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4983164
Reference61 articles.
1. Free Energy Computations
2. Path Factorization Approach to Stochastic Simulations
Cited by 9 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. Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields;Physical Review Materials;2023-02-13
2. Estimating linear mass transport coefficients in solid solutions via correlation splitting and a law of total diffusion;Physical Review Materials;2022-01-27
3. Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science;Physical Chemistry Chemical Physics;2022
4. Expanded Ensemble Methods Can be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies;Journal of Chemical Theory and Computation;2021-09-13
5. The accelerated weight histogram method for alchemical free energy calculations;The Journal of Chemical Physics;2021-05-28
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