Ab initio QM/MM minimum free energy path for simulating chemical reaction and redox processes in solution and in enzymes

被引:0
|
作者
Yang, Weitao [1 ]
机构
[1] Duke Univ, Dept Chem, Durham, NC 27706 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
168-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Developments and applications of a DFT QM/MM free energy method for simulation of chemical reactions in enzymes.
    Yang, WT
    Zhang, YK
    Liu, HY
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2002, 223 : C89 - C89
  • [32] Simulation of chemical reactions in enzymes with a density functional theory QM/MM free energy method.
    Yang, WT
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 226 : U272 - U272
  • [33] Ab Initio QM/MM Free-Energy Studies of Arginine Deiminase Catalysis: The Protonation State of the Cys Nucleophile
    Ke, Zhihong
    Guo, Hua
    Xie, Daiqian
    Wang, Shenglong
    Zhang, Yingkai
    JOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (13): : 3725 - 3733
  • [34] Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation
    Snyder, Ryan
    Kim, Bryant
    Pan, Xiaoliang
    Shao, Yihan
    Pu, Jingzhi
    JOURNAL OF CHEMICAL PHYSICS, 2023, 159 (05):
  • [35] Efficient Computation of Free Energy Surfaces of Diels-Alder Reactions in Explicit Solvent at Ab Initio QM/MM Level
    Li, Pengfei
    Liu, Fengjiao
    Jia, Xiangyu
    Shao, Yihan
    Hu, Wenxin
    Zheng, Jun
    Mei, Ye
    MOLECULES, 2018, 23 (10):
  • [36] Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
    Hu, Hao
    Yang, Weitao
    ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2008, 59 : 573 - 601
  • [37] Helmholtz Energy Change between Neutral and Zwitterionic Forms of Glycine in Aqueous Solution Using Ab Initio Expanded QM/MM-MC with QM Solvent
    Miyamoto, Hidenori
    Aida, Misako
    CHEMISTRY LETTERS, 2013, 42 (09) : 1010 - 1012
  • [38] Combined ab initio and free energy calculations to study reactions in enzymes and solution:: Amide hydrolysis in trypsin and aqueous solution
    Stanton, RV
    Peräkylä, M
    Bakowies, D
    Kollman, PA
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (14) : 3448 - 3457
  • [39] AB-INITIO CALCULATIONS OF FREE-ENERGY BARRIERS FOR CHEMICAL-REACTIONS IN SOLUTION
    MULLER, RP
    WARSHEL, A
    JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (49): : 17516 - 17524
  • [40] Validation of linear response approximation of the free energy perturbation while moving from the reference potential to the ab initio QM/MM potential
    Plotnikov, Nikolay
    Warshel, Arieh
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244