PyRESP: A flexible program for polarizable force field parameterizations

被引:0
|
作者
Zhao, Shiji [1 ]
Wei, Haixin [1 ]
Cieplak, Piotr [2 ]
Duan, Yong [3 ]
Luo, Ray [1 ]
机构
[1] Univ Calif Irvine, Irvine, CA 92697 USA
[2] Sanford Burnham Prebys Med Discovery Inst, San Diego, CA USA
[3] Univ Calif Davis, Davis, CA 95616 USA
关键词
D O I
暂无
中图分类号
Q6 [生物物理学];
学科分类号
071011 ;
摘要
1318-Pos
引用
收藏
页码:273A / 273A
页数:1
相关论文
共 50 条
  • [31] Incorporating Neural Networks into the AMOEBA Polarizable Force Field
    Wang, Yanxing
    Inizan, Theo Jaffrelot
    Liu, Chengwen
    Piquemal, Jean-Philip
    Ren, Pengyu
    JOURNAL OF PHYSICAL CHEMISTRY B, 2024, 128 (10): : 2381 - 2388
  • [32] Parameterization to NDDO-based polarizable force field
    Heike Thomas
    Matthias Hennemann
    Stefan Guessregen
    Timothy Clark
    Journal of Cheminformatics, 6 (Suppl 1)
  • [33] Spectroscopic Polarizable Force Field for Amide Groups in Polypeptides
    Schropp, Bernhard
    Wichmann, Christoph
    Tavan, Paul
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (19): : 6740 - 6750
  • [34] Parametrization of the drude polarizable force field for halogenated compounds
    Lin, Fang Yu
    Mackerell, Alexander
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [35] Toward a polarizable force field for modeling petroleum desulfurization
    Riahi, Saleh
    Hickey, Anthony L.
    Rowley, Christopher N.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [36] A polarizable force field for water and aqueous solutions.
    Berne, BJ
    Liu, YP
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 214 : 90 - COMP
  • [37] A distributed point polarizable force field for carbon dioxide
    Fang-Fang Wang
    Revati Kumar
    Kenneth D. Jordan
    Theoretical Chemistry Accounts, 2012, 131
  • [38] Drude Model Based Polarizable Force Field for Lipids
    Chowdhary, Janamejaya
    Li, Hui
    Harder, Ed
    Lopes, Pedro
    MacKerell, Alex
    Roux, Benoit
    BIOPHYSICAL JOURNAL, 2013, 104 (02) : 31A - 31A
  • [39] Classical Polarizable Force Field for Clays: Pyrophyllite and Talc
    Tesson, Stephan
    Salanne, Mathieu
    Rotenberg, Benjamin
    Tazi, Sami
    Marry, Virginie
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (07): : 3749 - 3758
  • [40] Polarizable atomic multipole-based force field for cholesterol
    Li, Yan
    Liu, Ye
    Yang, Boya
    Li, Guohui
    Chu, Huiying
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2024, 42 (15): : 7747 - 7757