Mistakes to avoid in applying and optimizing free-energy perturbation calculations.

被引：0
|
作者：
Kofke, DA [1 ]
Lu, ND [1 ]
机构：
[1] SUNY Buffalo, Dept Chem Engn, Buffalo, NY 14260 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 219卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
153-COMP
引用
收藏
页码：U611 / U611
页数：1
相关论文
共 50 条
  • [1] FREE-ENERGY PERTURBATION CALCULATIONS
    KOLLMAN, P
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1989, 197 : 135 - PHYS
  • [2] THE EFFECT OF POLARIZATION ENERGY ON THE FREE-ENERGY PERTURBATION CALCULATIONS
    RAMNARAYAN, K
    RAO, BG
    SINGH, UC
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (12): : 7057 - 7067
  • [3] A Toolkit for the Analysis of Free-Energy Perturbation Calculations
    Liu, Peng
    Dehez, Francois
    Cai, Wensheng
    Chipot, Christophe
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (08) : 2606 - 2616
  • [4] FREE-ENERGY PERTURBATION CALCULATIONS ON MULTIPLE MUTATION BASES
    YONEDA, S
    UMEYAMA, H
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (09): : 6730 - 6736
  • [5] SYSTEMATIC SENSITIVITY ANALYSES IN FREE-ENERGY PERTURBATION CALCULATIONS
    WONG, CF
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (08) : 3208 - 3209
  • [6] Perspective on free-energy perturbation calculations for chemical equilibria
    Jorgensen, William L.
    Thomas, Laura L.
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (06) : 869 - 876
  • [7] FREE-ENERGY PERTURBATION CALCULATIONS INVOLVING POTENTIAL FUNCTION CHANGES
    FERGUSON, DM
    PEARLMAN, DA
    SWOPE, WC
    KOLLMAN, PA
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (03) : 362 - 370
  • [8] FREE-ENERGY PERTURBATION CALCULATIONS OF CHARGE INTERACTIONS WITH THE HELIX DIPOLE
    DAGGETT, VD
    KOLLMAN, PA
    KUNTZ, ID
    [J]. CHEMICA SCRIPTA, 1989, 29A : 205 - &
  • [9] SOME REMARKS ON THE PERTURBATION AND VARIATION PERTURBATION CALCULATIONS OF THE FREE-ENERGY FOR QUANTUM-SYSTEMS
    LOWDIN, PO
    NAGEL, B
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1989, 35 (06) : 839 - 850
  • [10] Assessing the stability of free-energy perturbation calculations by performing variations in the method
    Manzoni, Francesco
    Ryde, Ulf
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2018, 32 (04) : 529 - 536
12345