Non-equilibrium alchemical molecular dynamics simulations of protein-ligand binding

被引：0
|
作者：
Pal, Rajat Kumar [1 ,2 ]
Gallicchio, Emilio [1 ,2 ]
机构：
[1] CUNY, Grad Ctr, PhD Program Biochem, New York, NY USA
[2] Brooklyn Coll, Dept Chem, New York, NY USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 257卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
376
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations
    Wolf, Steffen
    Amaral, Marta
    Lowinski, Maryse
    Vallee, Francois
    Musil, Djordje
    Gueldenhaupt, Joern
    Dreyer, Matthias K.
    Bomke, Joerg
    Frech, Matthias
    Schlitter, Juergen
    Geiwert, Klaus
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 59 (12) : 5135 - 5147
  • [2] Coarse-Grained Molecular Dynamics Simulations of Protein-Ligand Binding
    Negami, Tatsuki
    Shimizu, Kentaro
    Terada, Tohru
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (25) : 1835 - 1845
  • [3] Molecular dynamics and Monte Carlo simulations for protein-ligand binding and inhibitor design
    Cole, Daniel J.
    Tirado-Rives, Julian
    Jorgensen, William L.
    BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2015, 1850 (05): : 966 - 971
  • [4] On multiscale non-equilibrium molecular dynamics simulations
    Li, Shaofan
    Sheng, Ni
    INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 2010, 83 (8-9) : 998 - 1038
  • [5] Steered molecular dynamics simulations of protein-ligand interactions
    XU Yechun
    Science in China(Series B), 2004, (05) : 355 - 366
  • [6] Steered molecular dynamics simulations of protein-ligand interactions
    Yechun Xu
    Jianhua Shen
    Xiaomin Luo
    Xu Shen
    Kaixian Chen
    Hualiang Jiang
    Science in China Series B: Chemistry, 2004, 47 : 355 - 366
  • [7] Steered molecular dynamics simulations of protein-ligand interactions
    Xu, YC
    Shen, JH
    Luo, XM
    Shen, X
    Chen, KX
    Jiang, HL
    SCIENCE IN CHINA SERIES B-CHEMISTRY, 2004, 47 (05): : 355 - 366
  • [8] Recent Advances in Protein-Ligand Interactions: Molecular Dynamics Simulations and Binding Free Energy
    Dubey, Kshatresh Dutta
    Tiwari, Rakesh Kumar
    Ojha, Rajendra Prasad
    CURRENT COMPUTER-AIDED DRUG DESIGN, 2013, 9 (04) : 518 - 531
  • [9] A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding
    Liao, Junzhuo
    Sergeeva, Alina P.
    Harder, Edward D.
    Wang, Lingle
    Sampson, Jared M.
    Honig, Barry
    Friesner, Richard A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (19) : 8609 - 8623
  • [10] On the effect of the thermostat in non-equilibrium molecular dynamics simulations
    Ruiz-Franco, Jose
    Rovigatti, Lorenzo
    Zaccarelli, Emanuela
    EUROPEAN PHYSICAL JOURNAL E, 2018, 41 (07):
12345