Can MM/GBSA calculations be sped up by system truncation?
Author:
Affiliation:
1. Department of Theoretical Chemistry; Lund University, Chemical Centre, P. O. Box 124; Lund SE-221 00 Sweden
2. Department of Biophysical Chemistry; Lund University, Chemical Centre, P. O. Box 124; Lund SE-221 00 Sweden
Funder
Swedish Research Council
Knut and Alice Wallenberg Foundation
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Reference56 articles.
1. Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
2. Scoring Functions for Protein-Ligand Interactions
3. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
Cited by 7 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. Water‐Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations;Chemistry – An Asian Journal;2022-05-31
2. Characterizing the potentially neuronal acetylcholinesterase reactivity toward chiral pyraclofos: Enantioselective insights from spectroscopy, in silico docking, molecular dynamics simulation and per-residue energy decomposition studies;Journal of Molecular Graphics and Modelling;2022-01
3. Exploring the effect of temperature on inhibition of non-structural protease 3 of Chikungunya virus using molecular dynamics simulations and thermodynamics parameters;Journal of Molecular Liquids;2021-08
4. QM/MM study of the enzymatic catalysis;Chinese Science Bulletin;2020-12-07
5. Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein–Ligand Binding Affinities;Journal of Chemical Information and Modeling;2020-03-16
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