End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

Author:

Wang Ercheng1,Sun Huiyong1ORCID,Wang Junmei2ORCID,Wang Zhe1,Liu Hui1ORCID,Zhang John Z. H.3456ORCID,Hou Tingjun1ORCID

Affiliation:

1. Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, China

2. Department of Pharmaceutical Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

3. Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, Shanghai Key Laboratory of Green Chemistry & Chemical Process, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China

4. NYU−ECNU Center for Computational Chemistry, NYU Shanghai, Shanghai 200122, China

5. Department of Chemistry, New York University, New York, New York 10003, United States

6. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

Funder

Ministry of Science and Technology of the People's Republic of China

Shanghai Municipal Education Commission

National Natural Science Foundation of China

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

General Chemistry

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