Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

Published:2022-05-24 Issue:6 Volume:18 Page:3972-3987
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wade Alexander D.¹,Bhati Agastya P.¹,Wan Shunzhou¹^ORCID,Coveney Peter V.¹²³^ORCID

Affiliation:

1. Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, UK

2. Informatics Institute, University of Amsterdam, Amsterdam 1098XH, The Netherlands

3. Advanced Research Computing Centre, University College London, London WC1H 0AJ, UK

Funder

Engineering and Physical Sciences Research Council

Horizon 2020 Framework Programme

University College London

H2020 European Research Council

National Science Foundation

Software Environment for Actionable and VVUQ- evaluated Exascale Applications (SEAVEA)

MRC Medical Bioinformatics project

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00114

Reference58 articles.

1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

2. Picosecond to Millisecond Structural Dynamics in Human Ubiquitin

3. OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

4. Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

5. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Cited by 15 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. Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations;Journal of Chemical Theory and Computation;2024-09-05

2. Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRas^G12C;ACS Chemical Biology;2024-07-11

3. Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F₄₃₀ Modifications;Biochemistry;2024-06-24

4. Traditional and machine learning approaches in structure-based drug virtual screening;Chinese Journal of Chemical Physics;2024-04-01

5. Investigating Biomolecules in Deep Eutectic Solvents with Molecular Dynamics Simulations: Current State, Challenges and Future Perspectives;Molecules;2024-02-02

同舟云学术

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