Peptide Gaussian Accelerated Molecular Dynamics (Pep-GaMD) Enhanced Sampling and Free Energy and Kinetics Calculations of Peptide Binding

被引：0
|
作者：
Wang, Jinan
Miao, Yinglong
机构：
[1] Univ Kansas, Ctr Computat Biol, Lawrence, KS 66045 USA
[2] Univ Kansas, Dept Mol Biosci, Lawrence, KS 66045 USA
来源：
BIOPHYSICAL JOURNAL | 2021年 / 120卷 / 03期
关键词：
D O I：
暂无
中图分类号：
Q6 [生物物理学];
学科分类号：
071011 ;
摘要：
468-Plat
引用
收藏
页码：97A / 97A
页数：1
相关论文
共 50 条
  • [1] Peptide Gaussian accelerated molecular dynamics (Pep-GaMD): Enhanced sampling and free energy and kinetics calculations of peptide binding
    Wang, Jinan
    Miao, Yinglong
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (15):
  • [2] Enhanced Sampling of Peptide Binding to Proteins through Gaussian Accelerated Molecular Dynamics Simulations
    Wang, Jinan
    Alekseenko, Andrey
    Kozakov, Dima
    Miao, Yinglong
    [J]. BIOPHYSICAL JOURNAL, 2020, 118 (03) : 139A - 139A
  • [3] Gaussian accelerated molecular dynamics (GaMD): Enhanced sampling of ligand binding and protein-protein interactions
    Miao, Yinglong
    Bhattarai, Apurba
    Wang, Jinan
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [4] Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
    Miao, Yinglong
    Feher, Victoria A.
    McCammon, J. Andrew
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (08) : 3584 - 3595
  • [5] Gaussian accelerated molecular dynamics: Unconstrained enhanced sampling and free energy calculation of biomolecules
    Miao, Yinglong
    McCammon, J. Andrew
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [6] Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation
    Huang, Yu-ming M.
    McCammon, J. Andrew
    Miao, Yinglong
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (04) : 1853 - 1864
  • [7] Replica exchange Gaussian accelerated molecular dynamics: Improved enhanced sampling and free energy calculation
    Huang, Yu-ming
    McCammon, J. Andrew
    Miao, Yinglong
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [8] PepBinding: A Workflow for Predicting Peptide Binding Structures by Combining Peptide Docking and Peptide Gaussian Accelerated Molecular Dynamics Simulations
    Wang, Jinan
    Koirala, Kushal
    Do, Hung N.
    Miao, Yinglong
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2024, 128 (30): : 7332 - 7340
  • [9] Protein-Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics
    Wang, Jinan
    Miao, Yinglong
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (03) : 1275 - 1285
  • [10] Multiple Parameter Replica Exchange Gaussian Accelerated Molecular Dynamics for Enhanced Sampling and Free Energy Calculation of Biomolecular Systems
    Hasse, Timothy
    Huang, Yu-ming M.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (15) : 6485 - 6499
12345