Titratable water model for all-atom molecular dynamics simulations

被引:0
|
作者
Shen, Jana [1 ]
Chen, Wei [1 ]
机构
[1] Univ Maryland, Dept Pharmaceut Sci, Baltimore, MD 21201 USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
52-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Introducing Titratable Water to All-Atom Molecular Dynamics at Constant pH
    Chen, Wei
    Wallace, Jason A.
    Yue, Zhi
    Shen, Jana K.
    BIOPHYSICAL JOURNAL, 2013, 105 (04) : L15 - L17
  • [2] Titratable water models for all-atom constant pH molecular dynamics
    Chen, Wei
    Wallace, Jason A.
    Yue, Zhi
    Shen, Jana K.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [3] Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics
    Erban, Radek
    PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2016, 472 (2186):
  • [4] All-Atom Continuous Constant pH Molecular Dynamics With Particle Mesh Ewald and Titratable Water
    Huang, Yandong
    Chen, Wei
    Wallace, Jason A.
    Shen, Jana
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (11) : 5411 - 5421
  • [5] A flexible all-atom model of dimethyl sulfoxide for molecular dynamics simulations
    Strader, ML
    Feller, SE
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (06): : 1074 - 1080
  • [6] All-Atom Molecular Dynamics Simulations of Whole Viruses
    Tarasova, Elvira
    Nerukh, Dmitry
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2018, 9 (19): : 5805 - 5809
  • [7] Reaching biological timescales with all-atom molecular dynamics simulations
    Zwier, Matthew C.
    Chong, Lillian T.
    CURRENT OPINION IN PHARMACOLOGY, 2010, 10 (06) : 745 - 752
  • [8] All-atom molecular dynamics simulations of polymer and polyelectrolyte brushes
    Ishraaq, Raashiq
    Das, Siddhartha
    CHEMICAL COMMUNICATIONS, 2024, 60 (48) : 6093 - 6129
  • [9] All-Atom Steered Molecular Dynamics Simulations of Large Proteins in a Small Water Box
    Wang, David
    Marszalek, Piotr E.
    BIOPHYSICAL JOURNAL, 2019, 116 (03) : 326A - 326A
  • [10] Comparing a simple theoretical model for protein folding with all-atom molecular dynamics simulations
    Henry, Eric R.
    Best, Robert B.
    Eaton, William A.
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2013, 110 (44) : 17880 - 17885