Local Sampling in Steered Monte Carlo Simulations Decreases Dissipation and Enhances Free Energy Estimates via Nonequilibrium Work Theorems
Author:
Affiliation:
1. Dipartimento di Chimica, Università di Firenze, Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy
2. European Laboratory for Nonlinear Spectroscopy (LENS), Via Nello Carrara 1, I-50019 Sesto Fiorentino, Italy
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct300348w
Reference69 articles.
1. Nonequilibrium Equality for Free Energy Differences
2. Single-molecule studies of DNA mechanics
3. Equilibrium Information from Nonequilibrium Measurements in an Experimental Test of Jarzynski's Equality
4. Verification of the Crooks fluctuation theorem and recovery of RNA folding free energies
Cited by 25 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. Local Resampling Trick for Focused Molecular Dynamics;Journal of Chemical Theory and Computation;2023-09-14
2. Lessons learned about steered molecular dynamics simulations and free energy calculations;Chemical Biology & Drug Design;2019-02-22
3. Non-equilibrium Bio-Molecular Unfolding Under Tension;DNA Systems Under Internal and External Forcing;2019
4. On the accurate estimation of free energies using the jarzynski equality;Journal of Computational Chemistry;2018-12-18
5. Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states;The Journal of Chemical Physics;2018-08-28
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