Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness
Author:
Affiliation:
1. Faculty of Biomedical Sciences, Euler Institute, Universitá della Svizzera italiana (USI), 6900 Lugano, Switzerland
2. Department of Pharmacy, University of Naples “Federico II”, 80131 Naples, Italy
Funder
Ministero dell?Istruzione, dell?Universit? e della Ricerca
Centro Svizzero di Calcolo Scientifico
H2020 European Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00641
Reference203 articles.
1. Clinical development success rates for investigational drugs
2. Why 90% of clinical drug development fails and how to improve it?
3. Availability of Comparative Efficacy Data at the Time of Drug Approval in the United States
4. New drugs cost US$2.6 billion to develop
5. Estimation of clinical trial success rates and related parameters
Cited by 5 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. Host-Guest binding free energies à la carte: an automated OneOPES protocol;2024-08-24
2. Increased throughput in methods for simulating protein ligand binding and unbinding;Current Opinion in Structural Biology;2024-08
3. The Open Force Field Initiative: Open Software and Open Science for Molecular Modeling;The Journal of Physical Chemistry B;2024-07-11
4. Investigating the effects of chitosan atomic ratio and drug type on mechanical properties of silica aerogel/chitosan nanocomposites using molecular dynamics approach;Journal of Molecular Liquids;2024-05
5. Mechanism of Ligand Binding to Theophylline RNA Aptamer;Journal of Chemical Information and Modeling;2024-01-16
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