A variational approach to enhanced sampling and free energy calculations

被引:0
|
作者
Parrinello, M. [1 ,2 ]
机构
[1] Swiss Fed Inst Technol, Zurich, Switzerland
[2] USI Lugano, Lugano, Switzerland
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
O-388
引用
收藏
页码:S144 / S144
页数:1
相关论文
共 50 条
  • [1] Variational approach to enhanced sampling and free energy calculations
    Parrinello, Michele
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [2] Variational Approach to Enhanced Sampling and Free Energy Calculations
    Valsson, Omar
    Parrinello, Michele
    PHYSICAL REVIEW LETTERS, 2014, 113 (09)
  • [3] Enhanced sampling in free energy calculations
    Koenig, Gerhard
    Miller, Benjamin T.
    Boresch, Stefan
    Wu, Xiongwu
    Brooks, Bernard R.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [4] Enhanced sampling and free energy calculations for protein simulations
    Liao, Qinghua
    COMPUTATIONAL APPROACHES FOR UNDERSTANDING DYNAMICAL SYSTEMS: PROTEIN FOLDING AND ASSEMBLY, 2020, 170 : 177 - 213
  • [5] Enhanced sampling, free energy calculations, and drug discovery
    Wang, Lingle
    Harder, Ed
    Abel, Robert
    Wu, Yujie
    Deng, Yuqing
    Kaus, Joe
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [6] Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach
    Burusco, Kepa K.
    Bruce, Neil J.
    Alibay, Irfan
    Bryce, Richard A.
    CHEMPHYSCHEM, 2015, 16 (15) : 3233 - 3241
  • [7] Buckets Instead of Umbrellas for Enhanced Sampling and Free Energy Calculations
    Javed, Ramsha
    Kapakayala, Anji Babu
    Nair, Nisanth N.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (19) : 8450 - 8460
  • [8] Enhanced configurational sampling in binding free-energy calculations
    Woods, CJ
    Essex, JW
    King, MA
    JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (49): : 13711 - 13718
  • [9] Unconstrained enhanced sampling for free energy calculations of biomolecules: a review
    Miao, Yinglong
    McCammon, J. Andrew
    MOLECULAR SIMULATION, 2016, 42 (13) : 1046 - 1055
  • [10] Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach
    Tsai, Hsu-Chun
    Xu, James
    Guo, Zhenyu
    Yi, Yinhui
    Tian, Chuan
    Que, Xinyu
    Giese, Timothy
    Lee, Tai-Sung
    York, Darrin M.
    Ganguly, Abir
    Pan, Albert
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 64 (18) : 7046 - 7055