New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes
Author:
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference57 articles.
1. Free Energy Calculations and Ligand Binding
2. Free energy calculations: Applications to chemical and biochemical phenomena
3. Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular Systems
4. A new method for predicting binding affinity in computer-aided drug design
Cited by 16 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. Dynamic Profiling and Binding Affinity Prediction of NBTI Antibacterials against DNA Gyrase Enzyme by Multidimensional Machine Learning and Molecular Dynamics Simulations;ACS Omega;2024-04-11
2. Tailored Parameterization of the LIE Method for Calculating the Binding Free Energy of Vps34–Inhibitor Complexes;ACS Omega;2021-10-27
3. A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1–Ligand Binding Free Energy Calculation;Journal of Chemical Information and Modeling;2019-08-28
4. Protein surface roughness accounts for binding free energy of Plasmepsin II-ligand complexes;Journal of Molecular Recognition;2017-09-12
5. Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes;The Journal of Physical Chemistry B;2016-08-04
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