Equilibrium Free Energy Calculations in Nonequilibrium Settings

被引：0
|
作者：
New York University [1 ]
机构：
来源：
|
关键词：
Compendex;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Free energy
引用
收藏
相关论文
共 50 条
  • [1] Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations
    Baumann, Hannah M.
    Gapsys, Vytautas
    de Groot, Bert L.
    Mobley, David L.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2021, 125 (17): : 4241 - 4261
  • [2] Near-Equilibrium Measurements of Nonequilibrium Free Energy
    Sivak, David A.
    Crooks, Gavin E.
    PHYSICAL REVIEW LETTERS, 2012, 108 (15)
  • [3] Equilibrium and nonequilibrium foundations of free energy computational methods
    Jarzynski, C
    COMPUTATIONAL METHODS FOR MACROMOLECULES: CHALLENGES AND APPLICATIONS, 2002, 24 : 287 - 303
  • [4] Nonequilibrium free-energy calculations of fluids using LAMMPS
    Leite, Rodolfo Paula
    de Koning, Maurice
    COMPUTATIONAL MATERIALS SCIENCE, 2019, 159 : 316 - 326
  • [5] NONEQUILIBRIUM SOLVATION AND THERMODYNAMIC INTEGRATION FREE-ENERGY CALCULATIONS
    RAINERI, FO
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 260 - PHYS
  • [6] Path-breaking schemes for nonequilibrium free energy calculations
    Chelli, Riccardo
    Gellini, Cristina
    Pietraperzia, Giangaetano
    Giovannelli, Edoardo
    Cardini, Gianni
    JOURNAL OF CHEMICAL PHYSICS, 2013, 138 (21):
  • [7] Efficient free-energy calculations by the simulation of nonequilibrium processes
    de Koning, M
    Cai, W
    Antonelli, A
    Yip, S
    COMPUTING IN SCIENCE & ENGINEERING, 2000, 2 (03) : 88 - 96
  • [8] Determination of equilibrium free energy from nonequilibrium work measurements
    Chen, L. Y.
    Bastien, D. A.
    Espejel, H. E.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (25) : 6579 - 6582
  • [9] Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions
    Wan, Shunzhou
    Bhati, Agastya P.
    Coveney, Peter V.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (21) : 7846 - 7860
  • [10] Relative entropy: Free energy associated with equilibrium fluctuations and nonequilibrium deviations
    Qian, H
    PHYSICAL REVIEW E, 2001, 63 (04): : 421031 - 421034
12345