Improving the efficiency of free energy calculations with the generalized linear response (GLR) method.

被引:0
|
作者
Chen, X [1 ]
Tropsha, A [1 ]
机构
[1] Univ N Carolina, Sch Pharm, Div Med Chem & Nat Prod, Lab Mol Modelling, Chapel Hill, NC 27599 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
101-COMP
引用
收藏
页码:U713 / U713
页数:1
相关论文
共 50 条
  • [41] HYDRATION FREE-ENERGY CALCULATIONS BY THE ACCEPTANCE RATIO METHOD
    SAITO, M
    NAKAMURA, H
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (01) : 76 - 81
  • [42] The accelerated weight histogram method for alchemical free energy calculations
    Lundborg, M.
    Lidmar, J.
    Hess, B.
    JOURNAL OF CHEMICAL PHYSICS, 2021, 154 (20):
  • [43] Weighted least square analysis method for free energy calculations
    Hu, Dan
    Guan, Xiaoqing
    Wang, Yukun
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (28) : 2397 - 2404
  • [44] A method for free-energy calculations using iterative techniques
    Kumar, S
    Payne, PW
    Vasquez, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 211 : 9 - COMP
  • [45] Free Energy Calculations: An Efficient Adaptive Biasing Potential Method
    Dickson, Bradley M.
    Legoll, Frederic
    Lelievre, Tony
    Stoltz, Gabriel
    Fleurat-Lessard, Paul
    JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (17): : 5823 - 5830
  • [46] An efficient architecture method for improving energy efficiency: Parallel processing
    Yi, Hui-Zhan
    Liu, Yong-Peng
    Jisuanji Xuebao/Chinese Journal of Computers, 2009, 32 (12): : 2475 - 2481
  • [47] FREE-ENERGY DERIVATIVES - A NEW METHOD FOR PROBING THE CONVERGENCE PROBLEM IN FREE-ENERGY CALCULATIONS
    PEARLMAN, DA
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (01) : 105 - 123
  • [48] Increasing the efficiency of free energy calculations using parallel tempering and histogram reweighting
    Rick, Steven W.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (04) : 939 - 946
  • [49] Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms
    Master, Cyrus P.
    Yamaguchi, Fumiko
    Yamamoto, Yoshihisa
    Physical Review A - Atomic, Molecular, and Optical Physics, 2003, 67 (03): : 1 - 032311
  • [50] Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms
    Master, CP
    Yamaguchi, F
    Yamamoto, Y
    PHYSICAL REVIEW A, 2003, 67 (03):