Efficient molecular dynamics simulations of protein-peptide binding kinetics

被引:0
|
作者
Zwier, Matthew C. [1 ]
Kaus, Joseph W. [1 ]
Bhatt, Divesh [2 ]
Adelman, Joshua L. [3 ]
Grabe, Michael [3 ]
Zuckerman, Daniel M. [2 ]
Chong, Lillian T. [1 ]
机构
[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA
[2] Univ Pittsburgh, Dept Computat & Syst Biol, Pittsburgh, PA 15260 USA
[3] Univ Pittsburgh, Dept Biol Sci, Pittsburgh, PA 15260 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
561-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [1] Accurate Prediction for Protein-Peptide Binding Based on High-Temperature Molecular Dynamics Simulations
    Chen, Jia-Nan
    Jiang, Fan
    Wu, Yun-Dong
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, : 6386 - 6395
  • [2] Atomistic simulation of protein-peptide binding with rigorous kinetics
    Chong, Lillian
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
  • [3] Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
    Fabian Paul
    Christoph Wehmeyer
    Esam T. Abualrous
    Hao Wu
    Michael D. Crabtree
    Johannes Schöneberg
    Jane Clarke
    Christian Freund
    Thomas R. Weikl
    Frank Noé
    Nature Communications, 8
  • [4] Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
    Paul, Fabian
    Wehmeyer, Christoph
    Abualrous, Esam T.
    Wu, Hao
    Crabtree, Michael D.
    Schoneberg, Johannes
    Clarke, Jane
    Freund, Christian
    Weikl, Thomas R.
    Noe, Frank
    NATURE COMMUNICATIONS, 2017, 8
  • [5] Computational Prediction of Protein-Peptide Binding
    Antes, Iris
    Glaser, Manuel
    Patronov, Atanas
    BIOPHYSICAL JOURNAL, 2014, 106 (02) : 647A - 647A
  • [6] Structure Determination of Challenging Protein-Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations
    Mondal, Arup
    Swapna, G. V. T.
    Lopez, Maria M.
    Klang, Laura
    Hao, Jingzhou
    Ma, LiChung
    Roth, Monica J.
    Montelione, Gaetano T.
    Perez, Alberto
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2023, 63 (07) : 2058 - 2072
  • [7] Intrinsic Dynamics of Protein-Peptide Unbinding
    Jankovic, Brankica
    Bozovic, Olga
    Hamm, Peter
    BIOCHEMISTRY, 2021, 60 (22) : 1755 - 1763
  • [8] Determining the binding specificity of protein-peptide recognition
    Wang, Wei
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [9] Author Correction: Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
    Fabian Paul
    Christoph Wehmeyer
    Esam T. Abualrous
    Hao Wu
    Michael D. Crabtree
    Johannes Schöneberg
    Jane Clarke
    Christian Freund
    Thomas R. Weikl
    Frank Noé
    Nature Communications, 9
  • [10] Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach
    Salmaso, Veronica
    Sturlese, Mattia
    Cuzzolin, Alberto
    Moro, Stefano
    STRUCTURE, 2017, 25 (04) : 655 - +