Correlated ab initio QM/MM studies on enzymes

被引:0
|
作者
Thiel, W [1 ]
机构
[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
212-PHYS
引用
收藏
页码:U2869 / U2869
页数:1
相关论文
共 50 条
  • [1] Ab initio QM/MM studies of histone lysine methyltransferase
    Hu, Po
    Wang, Shenglong
    Zhang, Yingkai
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 14 - 14
  • [2] QM/MM studies of enzymes
    Senn, Hans Martin
    Thiel, Walter
    [J]. CURRENT OPINION IN CHEMICAL BIOLOGY, 2007, 11 (02) : 182 - 187
  • [3] Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
    Hu, Hao
    Yang, Weitao
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 898 (1-3): : 17 - 30
  • [4] Accelerating ab initio QM/MM computations using a Supercharger QM module
    Naidoo, Kevin J.
    Fernandes, Kyle
    Renison, Alicia
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [5] Ab initio QM/MM simulations of water and hydrated cations
    Xenides, Demetrios
    Randole, Bernhard R.
    [J]. COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B, 2007, 2 : 924 - 927
  • [6] Ab-initio QM/MM calculations of free energies
    Strajbl, M
    Hong, GY
    Warshel, A
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2003, 225 : U771 - U771
  • [7] ab initio QM/MM calculations on the citrate synthase reaction
    Mulholland, A
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 271 - 272
  • [8] Accuracy, problems and the application of ab initio QM/MM methods
    Burton, NA
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 275 - 275
  • [9] Hydrolysis of β-lactam via ab initio and QM/MM simulations
    Alexandrova, Anastassia N.
    Jorgensen, William L.
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 64 - 64
  • [10] Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations
    Yang, WT
    Lu, ZY
    Wang, ML
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 228 : U247 - U247