Accelerating ab initio QM/MM computations using a Supercharger QM module

被引：0
|
作者：
Naidoo, Kevin J.
Fernandes, Kyle
Renison, Alicia
机构：
[1] Univ Cape Town, Dept Chem, ZA-7925 Cape Town, South Africa
[2] Univ Cape Town, Sci Comp Res Unit, ZA-7925 Cape Town, South Africa
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2013年 / 246卷
关键词：
FREE-ENERGY VOLUMES; ASSOCIATION;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
177-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Correlated ab initio QM/MM studies on enzymes
    Thiel, W
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2869 - U2869
  • [2] Quantum supercharger library: Hyper-parallel integral derivatives algorithms for ab initio QM/MM dynamics
    Renison, C. Alicia
    Fernandes, Kyle D.
    Naidoo, Kevin J.
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 36 (18) : 1410 - 1419
  • [3] 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
  • [4] 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
  • [5] ab initio QM/MM calculations on the citrate synthase reaction
    Mulholland, A
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 271 - 272
  • [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] 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
  • [8] Ab initio direct molecular dynamics simulations and QM/MM computations in search of organic reaction mechanisms
    Yamataka, H
    Aida, M
    [J]. BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2002, 75 (12) : 2555 - 2569
  • [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] Recent developments and applications of QM/MM methods with SCC-DFTB and ab initio QM methods
    Cui, Qiang
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
12345