PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods

Published:2021-06-18 Issue:7 Volume:17 Page:4262-4273
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Carvalho Martins Luan¹^ORCID,Cino Elio A.²^ORCID,Ferreira Rafaela Salgado²^ORCID

Affiliation:

1. Graduate Program in Bioinformatics. Institute for Biological Sciences, Federal University of Minas Gerais, Belo Horizonte 31270-901, Brazil

2. Biochemistry and Immunology Department, Institute for Biological Sciences, Federal University of Minas Gerais, Belo Horizonte 31270-901, Brazil

Funder

Funda????o de Amparo ?? Pesquisa do Estado de Minas Gerais

Conselho Nacional de Desenvolvimento Cient??fico e Tecnol??gico

Coordena????o de Aperfei??oamento de Pessoal de N??vel Superior

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00194

Reference79 articles.

1. A CADD-alog of strategies in pharma

2. Role of Molecular Dynamics and Related Methods in Drug Discovery

3. 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

4. Large scale relative protein ligand binding affinities using non-equilibrium alchemy

5. Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

Cited by 27 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. RNA order regulates its interactions with zwitterionic lipid bilayers;2024-08-28

2. Advanced porous covalent organic framework (COF) materials for the capture of alizarin dye and its derivatives from the aquatic environment;Applied Water Science;2024-07-31

3. Metadynamics approach elucidating the free energy landscape and binding modes of vomicine with virulence factor towards anti-mpox drug discovery;Chemical Physics Letters;2024-07

4. Fastlomap: faster lead optimization mapper algorithm for large-scale relative free energy perturbation;The Journal of Supercomputing;2024-03-20

5. phbuilder: A Tool for Efficiently Setting up Constant pH Molecular Dynamics Simulations in GROMACS;Journal of Chemical Information and Modeling;2024-01-12

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