Absolute Binding Free Energy Calculations of Bromodomain Inhibitors

被引:0
|
作者
Aldeghi, Matteo [1 ]
Knapp, Stefan [2 ,3 ]
Heifetz, Alexander [4 ]
Barker, John J. [4 ]
Bodkin, Michael J. [4 ]
Law, Richard J. [4 ]
Biggin, Philip C. [1 ]
机构
[1] Univ Oxford, Dept Biochem, Struct Bioinformat & Computat Biochem, Oxford OX1 3QU, England
[2] Univ Oxford, Struct Genom Consortium, Oxford, England
[3] Univ Oxford, Target Discovery Inst, Oxford, England
[4] Evotec UK Ltd, Abingdon, Oxon, England
关键词
D O I
10.1016/j.bpj.2014.11.1954
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
1791-Plat
引用
收藏
页码:357A / 357A
页数:1
相关论文
共 50 条
  • [1] Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations
    Zhou, Huaxin
    Fu, Haohao
    Shao, Xueguang
    Cai, Wensheng
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (24) : 7837 - 7846
  • [2] Automated Adaptive Absolute Binding Free Energy Calculations
    Clark, Finlay
    Robb, Graeme R.
    Cole, Daniel J.
    Michel, Julien
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (18) : 7806 - 7828
  • [3] On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations
    Boresch, Stefan
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 64 (09) : 3605 - 3609
  • [4] Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations
    Lapelosa, Mauro
    Gallicchio, Emilio
    Levy, Ronald M.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (01) : 47 - 60
  • [5] Absolute Binding Free Energy Calculations for Buried Water Molecules
    Ge, Yunhui
    Baumann, Hannah M.
    Moble, David L.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (11) : 6482 - 6499
  • [6] Docking and binding free energy calculations of sirtuin inhibitors
    Karaman, Berin
    Sippl, Wolfgang
    EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2015, 93 : 584 - 598
  • [7] Binding free energy calculations of adenosine deaminase inhibitors
    Coi, A
    Tonelli, M
    Ganadu, ML
    Bianucci, AM
    BIOORGANIC & MEDICINAL CHEMISTRY, 2006, 14 (08) : 2636 - 2641
  • [8] Absolute Binding Free Energy Calculations for Highly Flexible Protein MDM2 and Its Inhibitors
    Singh, Nidhi
    Li, Wenjin
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2020, 21 (13) : 1 - 15
  • [9] Absolute Binding Free Energy Calculations of Sparsomycin Analogs to the Bacterial Ribosome
    Ge, Xiaoxia
    Roux, Benoit
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (29): : 9525 - 9539
  • [10] Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations
    Aldeghi, Matteo
    Heifetz, Alexander
    Bodkin, Michael J.
    Knapp, Stefan
    Biggin, Philip C.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017, 139 (02) : 946 - 957