Free energy simulations of protein-ligand binding and solvation at the interface

被引:0
|
作者
Levy, Ronald [1 ]
机构
[1] Temple Univ, Philadelphia, PA 19122 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
97
引用
收藏
页数:2
相关论文
共 50 条
  • [1] Estimating protein-ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation
    Pei, JF
    Wang, Q
    Zhou, JJ
    Lai, LH
    [J]. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2004, 57 (04) : 651 - 664
  • [2] Protein-Ligand Binding by Free Energy Simulations: Issues, Successes and Failures
    Essex, Jonathan W.
    [J]. BIOPHYSICAL JOURNAL, 2012, 102 (03) : 1A - 1A
  • [3] Solvation free energy in governing equations for DNA hybridization, protein-ligand binding, and protein folding
    Harmon, Caroline
    Bui, Austin
    Espejo, Jasmin M.
    Gancayco, Marc
    Le, Jennifer M.
    Rangel, Juan
    Eggers, Daryl K.
    [J]. FEBS OPEN BIO, 2024,
  • [4] Calculation of absolute protein-ligand binding free energy from computer simulations
    Woo, HJ
    Roux, B
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (19) : 6825 - 6830
  • [5] Ligand Conformational and Solvation/Desolvation Free Energy in Protein-Ligand Complex Formation
    Kolar, Michal
    Fanfrlik, Jindrich
    Hobza, Pavel
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (16): : 4718 - 4724
  • [6] Recent Advances in Protein-Ligand Interactions: Molecular Dynamics Simulations and Binding Free Energy
    Dubey, Kshatresh Dutta
    Tiwari, Rakesh Kumar
    Ojha, Rajendra Prasad
    [J]. CURRENT COMPUTER-AIDED DRUG DESIGN, 2013, 9 (04) : 518 - 531
  • [7] Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
    Michel, Julien
    Essex, Jonathan W.
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2010, 24 (08) : 639 - 658
  • [8] BRIDGE: An Open Platform for Reproducible Protein-Ligand Simulations and Free Energy of Binding Calculations
    Senapathi, Tharindu
    Barnett, Christopher B.
    Naidoo, Kevin J.
    [J]. BIO-PROTOCOL, 2020, 10 (17):
  • [9] Free energy simulations come of age: Protein-ligand recognition
    Simonson, T
    Archontis, G
    Karplus, M
    [J]. ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (06) : 430 - 437
  • [10] Understanding protein-ligand interactions and binding free energy with an empirical solvation-based model.
    Kellogg, GE
    Fornabaio, M
    Cozzini, P
    Mozzarelli, A
    Spyrakis, F
    Abraham, DJ
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 229 : U764 - U764