Constant-pH molecular dynamics simulations for pKa predictions and conformational dynamics studies of proteins.

被引:0
|
作者
Khandogin, J [1 ]
Brooks, CL [1 ]
机构
[1] Scripps Res Inst, Dept Mol Biol, La Jolla, CA 92037 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
089-COMP
引用
收藏
页码:U768 / U768
页数:1
相关论文
共 50 条
  • [1] Conformational Study of GSH and GSSG Using Constant-pH Molecular Dynamics Simulations
    Vila-Vicosa, Diogo
    Teixeira, Vitor H.
    Santos, Hugo A. F.
    Machuqueiro, Miguel
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 117 (25): : 7507 - 7517
  • [2] CHARMM-GUI constant-pH simulator for the constant-pH molecular dynamics simulations
    Suh, Donghyuk
    Zhang, Han
    Im, Wonpil
    [J]. BIOPHYSICAL JOURNAL, 2024, 123 (03) : 423A - 423A
  • [3] Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems
    Radak, Brian K.
    Chipot, Christophe
    Suh, Donghyuk
    Jo, Sunhwan
    Jiang, Wei
    Phillips, James C.
    Schulten, Klaus
    Roux, Benoit
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (12) : 5933 - 5944
  • [4] pKas in dicarboxylic acids by constant-pH molecular dynamics simulations
    Dlugosz, M
    Antosiewicz, JM
    [J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2004, 59 (11): : 873 - 874
  • [5] Role of Counterions in Constant-pH Molecular Dynamics Simulations of PAMAM Dendrimers
    Reis, Pedro B. P. S.
    Vila-Vicosa, Diogo
    Campos, Sara R. R.
    Baptista, Antonio M.
    Machuqueiro, Miguel
    [J]. ACS OMEGA, 2018, 3 (02): : 2001 - 2009
  • [6] Constant-pH molecular dynamics simulations: a test case of succinic acid
    Dlugosz, M
    Antosiewicz, JM
    [J]. CHEMICAL PHYSICS, 2004, 302 (1-3) : 161 - 170
  • [7] Constant-pH molecular dynamics simulations using stochastic titration.
    Baptista, AM
    Soares, CM
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : C47 - C47
  • [8] The pH-dependent conformational states of kyotorphin: A constant-pH molecular dynamics study
    Machuqueiro, Miguel
    Baptista, Antonio M.
    [J]. BIOPHYSICAL JOURNAL, 2007, 92 (06) : 1836 - 1845
  • [9] Is the prediction of pKa values by constant-pH molecular dynamics being hindered by inherited problems?
    Machuqueiro, Miguel
    Baptista, Antonio M.
    [J]. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2011, 79 (12) : 3437 - 3447
  • [10] A new approach to include proton tautomerism in constant-pH molecular dynamics simulations
    Khandogin, J
    Brook, C
    [J]. BIOPHYSICAL JOURNAL, 2005, 88 (01) : 512A - 512A