High throughput molecular dynamics for drug discovery
Author:
Publisher
Springer Science and Business Media LLC
Subject
General Medicine
Link
http://link.springer.com/content/pdf/10.1186/s40203-015-0007-0.pdf
Reference22 articles.
1. Bowman GR, Beauchamp KA, Boxer G, Pande VS (2009) Progress and challenges in the automated construction of Markov state models for full protein systems. J Chem Phys 131:124101, doi:10.1063/1.3216567
2. Buch I, Harvey MJ, Giorgino T, Anderson DP, De Fabritiis G (2010) High-throughput all-atom molecular dynamics simulations using distributed computing. J Chem Inf Model 50:397–403, doi:10.1021/ci900455r
3. Buch I, Giorgino T, De Fabritiis G (2011) Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations. Proc Natl Acad Sci U S A 108:10184–10189, doi:10.1073/pnas.1103547108
4. Dainese E, De Fabritiis G, Sabatucci A, Oddi S, Angelucci CB, Di Pancrazio C, Giorgino T, Stanley N, Del Carlo M, Cravatt BF, Maccarrone M (2014) Membrane lipids are key modulators of the endocannabinoid-hydrolase FAAH. Biochem J 457:463–472, doi:10.1042/BJ20130960
5. Harvey MJ, De Fabritiis G (2012) High-throughput molecular dynamics: the powerful new tool for drug discovery. Drug Discov Today 17:1059–1062, doi:10.1016/j.drudis.2012.03.017
Cited by 13 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. Molecular Dynamics as a Tool for Virtual Ligand Screening;Methods in Molecular Biology;2023-09-08
2. High-Throughput of Measure-Preserving Integrators Derived from the Liouville Operator for Molecular Dynamics Simulations on GPUs;Communications in Computer and Information Science;2022
3. High‐Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research;Advanced Energy Materials;2021-11-09
4. Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model;Journal of Chemical Theory and Computation;2019-02-14
5. Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach;PLOS ONE;2019-01-25
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