Constant pH Simulations with the Double Reservoir pH Replica Exchange

被引：0
|
作者：
Damjanovic, Ana [1 ,2 ]
Miller, Benjamin T. [2 ]
Okur, Asim [2 ]
Garcia-Moreno, Bertrand [1 ]
Brooks, Bernard R. [2 ]
机构：
[1] Johns Hopkins Univ, Biophys, Baltimore, MD USA
[2] NHLBI, Lab Computat Biol, NIH, Bethesda, MD 20892 USA
来源：
BIOPHYSICAL JOURNAL | 2015年 / 108卷 / 02期
关键词：
D O I：
10.1016/j.bpj.2014.11.290
中图分类号：
Q6 [生物物理学];
学科分类号：
071011 ;
摘要：
233-Pos
引用
收藏
页码：47A / 47A
页数：1
相关论文
共 50 条
  • [41] Replica Exchange Methods in Biomineral Simulations
    Wallace, Adam F.
    RESEARCH METHODS IN BIOMINERALIZATION SCIENCE, 2013, 532 : 71 - 93
  • [42] pH-Replica Exchange Molecular Dynamics in Proteins Using a Discrete Protonation Method
    Dashti, Danial Sabri
    Meng, Yilin
    Roitberg, Adrian E.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 116 (30) : 8805 - 8811
  • [43] Coarse-Grained Models for Constant pH Simulations of Carboxylic Acids
    Islam, Naeyma N.
    Sharma, Arjun
    Gyawali, Gaurav
    Kumar, Revati
    Rick, Steven W.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (08) : 4623 - 4631
  • [44] Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent
    Goh, Garrett B.
    Knight, Jennifer L.
    Brooks, Charles L.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (01) : 36 - 46
  • [45] Constant-pH simulations on capability class computers: First applications
    Radak, Brian
    Phillips, James
    Jiang, Wei
    Schulten, Klaus
    Roux, Benoit
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
  • [46] Constant pH molecular dynamics simulations: Current status and recent applications
    de Oliveira, Vinicius Martins
    Liu, Ruibin
    Shen, Jana
    CURRENT OPINION IN STRUCTURAL BIOLOGY, 2022, 77
  • [47] Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins
    Bignucolo, Olivier
    Chipot, Christophe
    Kellenberger, Stephan
    Roux, Benoit
    JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (36) : 6868 - 6877
  • [48] Constant-pH MD Simulations of DMPA/DMPC Lipid Bilayers
    Santos, Hugo A. F.
    Vila-Vicosa, Diogo
    Teixeira, Vitor H.
    Baptista, Antonio M.
    Machuqueiro, Miguel
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (12) : 5973 - 5979
  • [49] 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
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (12) : 5933 - 5944
  • [50] pKas in dicarboxylic acids by constant-pH molecular dynamics simulations
    Dlugosz, M
    Antosiewicz, JM
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2004, 59 (11): : 873 - 874
12345