Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design

Cole Daniel J.; Tirado-Rives Julian; Jorgensen William L.

首页> 外文期刊>Biochimica et Biophysica Acta. General Subjects >Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design

【24h】

Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design

机译：蛋白质-配体结合和抑制剂设计的分子动力学和蒙特卡洛模拟

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Background: Non-nucleoside inhibitors of HIV reverse transcriptase are an important component of treatment against HIV infection. Novel inhibitors are sought that increase potency against variants that contain the Tyr181Cys mutation.

机译：背景：HIV逆转录酶的非核苷抑制剂是抗HIV感染治疗的重要组成部分。寻找新型抑制剂以增加针对含有Tyr181Cys突变的变体的效力。

著录项

来源
《Biochimica et Biophysica Acta. General Subjects》 |2015年第5期|共6页
作者
Cole Daniel J.; Tirado-Rives Julian; Jorgensen William L.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类生物化学;
关键词
Non-nucleoside inhibitors of HIV-1 reverse transcriptase; Replica exchange with solute tempering; Free energy perturbation; Enhanced sampling;

机译：HIV-1逆转录酶的非核苷抑制剂;通过溶质回旋进行重复交换;自由能摄动;增强采样;
入库时间 2022-08-18 09:01:41

相似文献

外文文献
中文文献
专利

1. Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design [J] . Cole Daniel J., Tirado-Rives Julian, Jorgensen William L. Biochimica et Biophysica Acta. General Subjects . 2015,第5期

机译：蛋白质-配体结合和抑制剂设计的分子动力学和蒙特卡洛模拟
2. Autonomous molecular design by Monte-Carlo tree search and rapid evaluations using molecular dynamics simulations [J] . Seiji Kajita, Tomoyuki Kinjo, Tomoki Nishi Communications Physics . 2020,第1期

机译：Monte-Carlo树搜索和使用分子动力学模拟的自主分子设计
3. Toward quantitative estimates of binding affinities for protein-ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route [J] . Nicolini P., Frezzato D., Gellini C., Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2013,第17a18期

机译：对涉及大型抑制剂化合物的蛋白质-配体系统的结合亲和力的定量估计：分子动力学模拟的转向
4. Structural investigation and binding site consideration of Huntingtin protein-ligand complexes by IMS-HDX-MS and molecular dynamics simulations [C] . Samaneh Ghassabi Kondalaji, Mahdiar Khakinejad, Justin Legleiter, ASMS Conference on Mass Spectrometry and Allied Topics . 2016

机译：IMS-HDX-MS和分子动力学模拟Huntingtin蛋白 - 配体复合物的结构调查和结合位点考虑
5. Design of molecules and materials for applications in clean energy, catalysis and molecular machines through quantum mechanics, molecular dynamics and Monte Carlo simulations [D] . Mendoza-Cortes, Jose L. 2012

机译：通过量子力学，分子动力学和蒙特卡洛模拟设计用于清洁能源，催化和分子机器的分子和材料
6. Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design [O] . Daniel J. Cole, Julian Tirado-Rives, William L. Jorgensen -1

机译：蛋白质-配体结合和抑制剂设计的分子动力学和蒙特卡洛模拟
7. Design of molecules and materials for applications in clean energy, catalysis and molecular machines through quantum mechanics, molecular dynamics and Monte Carlo simulations [O] . Mendoza-Cortes Jose Luis 2012

机译：通过量子力学，分子动力学和蒙特卡罗模拟设计用于清洁能源，催化和分子机器的分子和材料
8. Hybrid Molecular Dynamics-Monte Carlo Simulations for the Properties of a Dense and Dilute Hard-Sphere Gas in a Microchannel [R] . Nedea, S. V. , Frijns, A. J. , van Steenhoven, A. A. , 2005

机译：混合分子动力学 - 蒙特卡罗模拟微通道中致密和稀释硬球气体的性质

Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design

摘要

著录项

相似文献

相关主题

期刊订阅