Predicting Protein–Ligand Binding and Unbinding Kinetics with Biased MD Simulations and Coarse-Graining of Dynamics: Current State and Challenges
Author:
Affiliation:
1. Biomolecular Dynamics, Institute of Physics, University of Freiburg, 79104 Freiburg, Germany
Funder
Deutsche Forschungsgemeinschaft
Eberhard Karls Universit?t T?bingen
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00151
Reference100 articles.
1. Kinetics for Drug Discovery: an industry-driven effort to target drug residence time
2. New approaches for computing ligand–receptor binding kinetics
3. Computational modeling approaches to quantitative structure–binding kinetics relationships in drug discovery
4. Drug–target residence time and its implications for lead optimization
5. Applications of Binding Kinetics to Drug Discovery
Cited by 14 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. Increased throughput in methods for simulating protein ligand binding and unbinding;Current Opinion in Structural Biology;2024-08
2. Measuring the Adsorption Cross Section of YOYO-1 to Immobilized DNA Molecules;The Journal of Physical Chemistry B;2024-07-17
3. Incorporating Prior Knowledge in the Seeds of Adaptive Sampling Molecular Dynamics Simulations of Ligand Transport in Enzymes with Buried Active Sites;Journal of Chemical Theory and Computation;2024-07-09
4. Learning Protein–Ligand Unbinding Pathways via Single-Parameter Community Detection;Journal of Chemical Theory and Computation;2024-06-12
5. Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase;Journal of Chemical Information and Modeling;2024-05-10
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