The Adaptive Path Collective Variable: A Versatile Biasing Approach to Compute the Average Transition Path and Free Energy of Molecular Transitions
Author:
Publisher
Springer New York
Link
http://link.springer.com/content/pdf/10.1007/978-1-4939-9608-7_11
Reference76 articles.
1. Laio A, Parrinello M (2002) Escaping free-energy minima. Proc Natl Acad Sci USA 99(20):12562–12566
2. Barducci A, Bussi G, Parrinello M (2008) Well-tempered metadynamics: a smoothly converging and tunable free-energy method. Phys Rev Lett 100(2):020603
3. Bonomi M, Barducci A, Parrinello M (2009) Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics. J Comput Chem 30:1615–1621
4. Grubmüller H, Heymann B, Tavan P (1996) Ligand binding: molecular mechanics calculation of the streptavidin-biotin rupture force. Science 271(5251):997–999
5. Jarzynski C (1997) Nonequilibrium equality for free energy differences. Phys Rev Lett 78(14):2690
Cited by 13 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. Data-Driven Path Collective Variables;Journal of Chemical Theory and Computation;2024-04-15
2. Enhanced sampling strategies for molecular simulation of DNA;WIREs Computational Molecular Science;2024-03
3. Study of stereocontrol in enzymatic reactions using atomic models and computational methods;Biocatalysis in Asymmetric Synthesis;2024
4. Free energies of the Gln tautomerization and rotation mechanism of dark-state recovery in blue light-using flavin proteins;2023-08-15
5. Critical Assessment of Data-Driven versus Heuristic Reaction Coordinates in Solution Chemistry;The Journal of Physical Chemistry A;2022-11-17
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