The protein flexibility in receptor-ligand docking simulations

被引:0
|
作者
Frank Tristram
机构
[1] Karlsruhe Institute of Technology,Institute of Nanotechnology
关键词
Virtual Screening; Docking Simulation; Docking Method; Total Interaction Energy; Protein Flexibility;
D O I
10.1186/1758-2946-2-S1-O11
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [41] Protein-ligand docking accounting for receptor side chain and global flexibility in normal modes: Evaluation on kinase inhibitor cross docking
    May, Andreas
    Zacharias, Martin
    JOURNAL OF MEDICINAL CHEMISTRY, 2008, 51 (12) : 3499 - 3506
  • [42] Conformational sampling of protein flexibility in generalized coordinates: Application to ligand docking
    Kovacs, JA
    Cavasotto, CN
    Abagyan, R
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2005, 2 (03) : 354 - 361
  • [43] Balancing large and small scale flexibility in protein:ligand docking.
    Kuhn, LA
    Zavodszky, MI
    Thorpe, MF
    Lei, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U743 - U743
  • [44] Addressing protein flexibility and ligand selectivity by "in situ cross-docking"
    Zentgraf, Matthias
    Fokkens, Jasmine
    Sotriffer, Christoph A.
    CHEMMEDCHEM, 2006, 1 (12) : 1355 - +
  • [45] Recent Advances in the Quantitative Determination of Protein Receptor-Ligand Interaction Kinetics
    Xu, Wei
    Meng, Dan
    Li, Ming
    Wang, Xinqian
    Xu, Chenyu
    Zhang, Yifei
    Lu, Dingqiang
    Ren, Ruijuan
    CRITICAL REVIEWS IN ANALYTICAL CHEMISTRY, 2024,
  • [46] Biasing effects of receptor-ligand complexes on protein-unfolding statistics
    Schoeler, Constantin
    Verdorfer, Tobias
    Gaub, Hermann E.
    Nash, Michael A.
    PHYSICAL REVIEW E, 2016, 94 (04)
  • [47] Intercellular Receptor-ligand Binding: Effect of Protein-membrane Interaction
    Li, Long
    Ji, Jing
    Song, Fan
    Hu, Jinglei
    JOURNAL OF MOLECULAR BIOLOGY, 2023, 435 (01)
  • [48] Protein-small molecule docking with receptor flexibility in iMOLSDOCK
    Paul, D. Sam
    Gautham, N.
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2018, 32 (09) : 889 - 900
  • [49] Machine learning assessment of the binding region as a tool for more efficient computational receptor-ligand docking
    Simoncic, Matjaz
    Luksic, Miha
    Druchok, Maksym
    JOURNAL OF MOLECULAR LIQUIDS, 2022, 353
  • [50] Receptor-Ligand Rebinding Kinetics in Confinement
    Erbas, Aykut
    Olvera de la Cruz, Monica
    Marko, John F.
    BIOPHYSICAL JOURNAL, 2019, 116 (09) : 1609 - 1624