A Thermodynamic Discrimination of Efficacy of GPCR Ligands using Absolute Binding Free Energy Calculations

被引:0
|
作者
Lee, Hui Sun [1 ]
Im, Wonpil [1 ]
机构
[1] Univ Kansas, Lawrence, KS 66045 USA
关键词
D O I
10.1016/j.bpj.2013.11.4410
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
引用
收藏
页码:804A / 804A
页数:1
相关论文
共 50 条
  • [31] Using the fast fourier transform in binding free energy calculations
    Trung Hai Nguyen
    Zhou, Huan-Xiang
    Minh, David D. L.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (11) : 621 - 636
  • [32] Absolute binding free energy calculations for small molecules binding at the membrane protein-lipid bilayer interface
    Cook, Charlie
    Chudyk, Ewa
    Knegtel, Ronald
    Biggin, Philip C.
    BIOPHYSICAL JOURNAL, 2022, 121 (03) : 8 - 8
  • [33] Absolute free energy calculations by thermodynamic integration in four spatial dimensions -: art. no. 034104
    Rodinger, T
    Howell, PL
    Pomès, R
    JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (03):
  • [34] Absolute free-energy calculations of liquids using a harmonic reference state
    Tyka, Michael D.
    Sessions, Richard B.
    Clarke, Anthony R.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (32): : 9571 - 9580
  • [35] Free energy calculations and ligand binding
    Brandsdal, BO
    Österberg, F
    Almlöf, M
    Feierberg, I
    Luzhkov, VB
    Åqvist, J
    PROTEIN SIMULATIONS, 2003, 66 : 123 - +
  • [36] Comparing alchemical and physical pathway methods for computing the absolute binding free energy of charged ligands
    Deng, Nanjie
    Cui, Di
    Zhang, Bin W.
    Xia, Junchao
    Cruz, Jeffrey
    Levy, Ronald
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (25) : 17081 - 17092
  • [37] Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations
    Takahashi, Ryoji
    Gil, Victor A.
    Guallar, Victor
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (01) : 282 - 288
  • [38] CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application
    Jo, Sunhwan
    Jiang, Wei
    Lee, Hui Sun
    Roux, Benoit
    Im, Wonpil
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2013, 53 (01) : 267 - 277
  • [39] Comparison of Receptor-Ligand Restraint Schemes for Alchemical Absolute Binding Free Energy Calculations
    Clark, Finlay
    Robb, Graeme
    Cole, Daniel J.
    Michel, Julien
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (12) : 3686 - 3704
  • [40] Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor
    Qian, Yue
    de Vaca, Israel Cabeza
    Vilseck, Jonah Z.
    Cole, Daniel J.
    Tirado-Rives, Julian
    Jorgensen, William L.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 123 (41): : 8675 - 8685