Lessons learned from predicting binding free energies in model binding sites

被引:0
|
作者
Mobley, David L. [1 ]
Boyce, Sarah [2 ]
Rocklin, Gabriel [3 ]
Shoichet, Brian K. [2 ]
Dill, Ken A. [2 ]
机构
[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA
[2] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA
[3] Univ Calif San Francisco, UCSF Mission Bay, Grad Grp Biophys, San Francisco, CA 94158 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
7-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [41] Predicting the binding modes and sites of metabolism of xenobiotics
    Mukherjee, Goutam
    Gupta, Pancham Lal
    Jayaram, B.
    MOLECULAR BIOSYSTEMS, 2015, 11 (07) : 1914 - 1924
  • [42] Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
    Fox, Stephen J.
    Dziedzic, Jacek
    Fox, Thomas
    Tautermann, Christofer S.
    Skylaris, Chris-Kriton
    PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2014, 82 (12) : 3335 - 3346
  • [43] NUCLEAR BINDING ENERGIES ON THE STATISTICAL MODEL
    FINDLER, NV
    NUCLEAR PHYSICS, 1958, 8 (03): : 338 - 357
  • [44] Quantum binding energies in the Skyrme model
    Gudnason, Sven Bjarke
    Halcrow, Chris
    PHYSICS LETTERS B, 2024, 850
  • [45] A PHENOMENOLOGICAL MODEL FOR HYPERNUCLEAR BINDING ENERGIES
    OLLEY, JW
    AUSTRALIAN JOURNAL OF PHYSICS, 1961, 14 (02): : 313 - &
  • [46] Predicting binding sites from unbound versus bound protein structures
    Clark, Jordan J.
    Orban, Zachary J.
    Carlson, Heather A.
    SCIENTIFIC REPORTS, 2020, 10 (01)
  • [47] Predicting binding sites from unbound versus bound protein structures
    Jordan J. Clark
    Zachary J. Orban
    Heather A. Carlson
    Scientific Reports, 10
  • [48] NUCLEAR BINDING ENERGIES IN THE SHELL MODEL
    TALMI, I
    THIEBERGER, R
    PHYSICAL REVIEW, 1956, 103 (03): : 718 - 720
  • [49] Calculation of ligand binding free energies from molecular dynamics simulations
    Marelius, J
    Hansson, T
    Aqvist, J
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 69 (01) : 77 - 88
  • [50] Protein-Ligand Binding Free Energies from Exhaustive Docking
    Purisima, Enrico O.
    Hogues, Herve
    JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (23): : 6872 - 6879