Determination of solvation free energy using molecular dynamics with solute Cartesian mapping: An application to the solvation of 18‐crown‐6
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.463832
Reference34 articles.
1. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems
2. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
3. Dynamical theory of activated processes in globular proteins.
4. Monte Carlo simulation of n‐butane in water. Conformational evidence for the hydrophobic effect
5. Monte Carlo determination of the free energy and internal energy of hydration for the Ala dipeptide at 25.degree.C
Cited by 49 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. Surface Engineering of Migratory Corrosion Inhibitors: Controlling the Wettability of Calcium Silicate Hydrate in the Nanoscale;Langmuir;2023-11-22
2. Fast Prediction of Binding Affinities of the SARS-CoV-2 Spike Protein Mutant N501Y (UK Variant) with ACE2 and Miniprotein Drug Candidates;The Journal of Physical Chemistry B;2021-04-21
3. Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs;Proceedings of the National Academy of Sciences;2020-10-13
4. Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD;Journal of Chemical Information and Modeling;2020-08-17
5. Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs;2020-03-25
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