Benefits of hybrid QM/MM over traditional classical mechanics in pharmaceutical systems
Author:
Publisher
Elsevier BV
Subject
Drug Discovery,Pharmacology
Reference57 articles.
1. Computer-based de novo design of drug-like molecules;Schneider;Nat Rev Drug Discov,2005
2. Multiscale methods in drug design bridge chemical and biological complexity in the search for cures;Amaro;Nat Rev Chem,2018
3. Towards reproducible computational drug discovery;Schaduangrat;J Cheminform,2020
4. Chemical accuracy in QM/MM calculations on enzyme-catalysed reactions;Mulholland;Chem Cent J,2007
5. QM/MM methods for biomolecular systems;Senn;Angew Chem Int Ed Engl,2009
Cited by 11 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. Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design;Current Opinion in Structural Biology;2024-08
2. How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms;Current Opinion in Structural Biology;2024-06
3. Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors;Scientific Reports;2024-05-13
4. Advancing molecular modeling and reverse vaccinology in broad-spectrum yellow fever virus vaccine development;Scientific Reports;2024-05-12
5. From Origin to Current Methods: An Overview of Molecular Modeling Applied to Medicinal Chemistry in the Last 30 Years;Journal of the Brazilian Chemical Society;2024
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