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
  • [41] On the sampling requirements for exponential-work free-energy calculations
    Kofke, D. A.
    MOLECULAR PHYSICS, 2006, 104 (22-24) : 3701 - 3708
  • [42] On avoiding sampling and convergence problems in alchemical binding free energy calculations
    Mobley, David L.
    Chodera, John D.
    Dill, Ken A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 163 - 163
  • [43] Advances in conformational sampling and free energy calculations via adiabatic dynamics
    Abrams, JB
    Rosso, L
    Tuckerman, ME
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U1404 - U1405
  • [44] BIT_FED: An automatic sampling method for free energy calculations
    Thomas, M.
    Gigante, S.
    Enciso, M.
    EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 2015, 44 : S150 - S150
  • [45] Free energy calculations in enzymes using the paradynamics approach
    Feliks, Mikolaj
    Warshel, Arieh
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
  • [46] Advancing Drug Discovery through Enhanced Free Energy Calculations
    Abel, Robert
    Wang, Lingle
    Harder, Edward D.
    Berne, B. J.
    Friesner, Richard A.
    ACCOUNTS OF CHEMICAL RESEARCH, 2017, 50 (07) : 1625 - 1632
  • [47] Enhanced Jarzynski free energy calculations using weighted ensemble
    Roussey, Nicole M.
    Dickson, Alex
    JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (13):
  • [48] Methodologies for enhanced unbiased sampling of free energy landscapes of proteins
    Shukla, Diwakar
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [49] Free energy landscape with experiment directed simulations and enhanced sampling
    Amirkulova, Dilnoza
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [50] Fast and accurate approach for binding free energy calculations for protein-ligand complexes: A Movable Type sampling method
    Zhong, Haizhen
    Zheng, Zheng
    Merz, Kenneth
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250