Improved efficiency of replica exchange simulations through use of a hybrid explicit/implicit solvation model

被引:0
|
作者
Okur, Asim
Wickstrom, Lauren
Layten, Melinda M.
Song, Kun
Hornak, Viktor
Simmerling, Carlos
机构
[1] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA
[2] SUNY Stony Brook, Mol & Cellular Biol Program, Stony Brook, NY 11794 USA
[3] SUNY Stony Brook, Ctr Struct Biol, Stony Brook, NY 11794 USA
来源
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 231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
182-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Improved efficiency of replica exchange simulations through use of a hybrid explicit/implicit solvation model
    Okur, A
    Wickstrom, L
    Layten, M
    Geney, R
    Song, K
    Hornak, V
    Simmerling, C
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (02) : 420 - 433
  • [2] Enhanced simulations with solvation: Implicit and explicit
    McCammon, J. Andrew
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [3] Convergence and sampling efficiency in replica exchange simulations of peptide folding in explicit solvent
    Periole, Xavier
    Mark, Alan E.
    JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (01):
  • [4] A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
    Brancato, Giuseppe
    Rega, Nadia
    Barone, Vincenzo
    JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (14):
  • [5] Improvement of Sampling Efficiency through Combined use of Molecular Dynamics Simulations with Implicit and Explicit Solvent Models
    Kondo, Hiroko X.
    Okimoto, Noriaki
    Taiji, Makoto
    BIOPHYSICAL JOURNAL, 2013, 104 (02) : 170A - 171A
  • [6] Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics
    Khuntawee, Wasinee
    Kunaseth, Manaschai
    Rungnim, Chompoonut
    Intagorn, Suradej
    Wolschann, Peter
    Kungwan, Nawee
    Rungrotmongkol, Thanyada
    Hannongbua, Supot
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017, 57 (04) : 778 - 786
  • [7] Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent
    Wang, Jinan
    Zhu, Weiliang
    Li, Guohui
    Hansmann, Ulrich H. E.
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (08):
  • [8] Free energy surfaces of miniproteins with a ββα motif:: Replica exchange molecular dynamics simulation with an implicit solvation model
    Jang, S
    Kim, E
    Pak, Y
    PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2006, 62 (03) : 663 - 671
  • [9] Refinement Of Protein Model Structures In Explicit Solvent Using Biasing Potential Replica Exchange Simulations
    Kannan, Srinivasaraghavan
    Zacharias, Martin
    BIOPHYSICAL JOURNAL, 2009, 96 (03) : 653A - 653A
  • [10] Error and efficiency of replica exchange molecular dynamics simulations
    Rosta, Edina
    Hummer, Gerhard
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (16):