Refinement and rescoring of protein-ligand complexes using all atom force fields and implicit solvation.

被引:0
|
作者
Kalyanaraman, C [1 ]
Bernacki, K [1 ]
Jacobson, MP [1 ]
机构
[1] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94140 USA
来源
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 227卷
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
295-COMP
引用
收藏
页码:U1029 / U1030
页数:2
相关论文
共 50 条
  • [41] Automatic protein design with all atom force-fields by exact and heuristic optimization
    Wernisch, L
    Hery, S
    Wodak, SJ
    JOURNAL OF MOLECULAR BIOLOGY, 2000, 301 (03) : 713 - 736
  • [42] Evolution of All-Atom Protein Force Fields to Improve Local and Global Properties
    Zerze, Gul H.
    Zheng, Wenwei
    Best, Robert B.
    Mittal, Jeetain
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 10 (09): : 2227 - 2234
  • [43] Rapid Rescoring and Refinement of Ligand-Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir
    Alcantara, Juan
    Chiu, Kelley
    Bickel, John D.
    Rizzo, Robert C.
    Simmerling, Carlos
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (21) : 7934 - 7945
  • [44] Effects of single atom modifications on protein-ligand interactions studied using Markov state modeling
    Sharma, Sumit
    Mehrani, Ramin
    Mondal, Jagannath
    BIOPHYSICAL JOURNAL, 2024, 123 (03) : 474A - 474A
  • [45] PHYS 706-Restraint of protein refinement at moderate resolution in PrimeX using the all-atom force field OPLS
    Bell, Jeffrey A.
    Cao, Yixiang
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [46] Unambiguous Determination of Intermolecular Hydrogen Bond of NMR Structure by Molecular Dynamics Refinement Using All-Atom Force Field and Implicit Solvent Model
    Jee, JunGoo
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2010, 31 (09) : 2717 - 2720
  • [47] Prediction of binding affinities for protein-ligand complexes by using non-linear models
    Krepets, VV
    Belkina, NV
    Skvortsov, VS
    Ivanov, AS
    VOPROSY MEDITSINSKOI KHIMII, 2000, 46 (05): : 462 - 473
  • [48] VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein-Ligand Complexes
    Okuno, Tatsuya
    Kato, Koya
    Terada, Tomoki P.
    Sasai, Masaki
    Chikenji, George
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2015, 55 (06) : 1108 - 1119
  • [49] Refinement of docked protein-ligand and protein-DNA structures using low frequency normal mode amplitude optimization
    Lindahl, E
    Delarue, M
    NUCLEIC ACIDS RESEARCH, 2005, 33 (14) : 4496 - 4506
  • [50] Using multiobjective optimization to study the strengths of different interaction energies in protein-ligand complexes
    Mardikian, Sally
    Gillet, Valerie J.
    Jackson, Richard M.
    Westhead, David R.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 411 - 411