Recent developments and applications of QM/MM methods with SCC-DFTB and ab initio QM methods

被引：0
|
作者：
Cui, Qiang [1 ]
机构：
[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2012年 / 244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：
53-PHYS
引用
收藏
页数：1
相关论文
共 50 条
  • [1] Development and application of QM/MM methods based on the SCC-DFTB approach
    Cui, Qiang
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 138 - 138
  • [2] Recent developments and applications of QM/MM methods
    Hillier, I
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 272 - 272
  • [3] A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method
    König, PH
    Hoffmann, M
    Frauenheim, T
    Cui, Q
    JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (18): : 9082 - 9095
  • [4] Proton transfer in bacteriorhodopsin studied with SCC-DFTB QM/MM
    Bondar, Nicoleta
    Elstner, Marcus
    Fischer, Stefan
    Suhai, Sandor
    Smith, Jeremy C.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 59 - 59
  • [5] Exploring SCC-DFTB paths for mapping QM/MM reaction mechanisms
    Woodcock, H. Lee
    Hodoscek, Milan
    Brooks, Bernard R.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26): : 5720 - 5728
  • [6] Recent advances in QM and QM/MM methods
    Gordon, MS
    Schmidt, MW
    COMPUTATIONAL SCIENCE - ICCS 2003, PT IV, PROCEEDINGS, 2003, 2660 : 75 - 83
  • [7] QM(SCC-DFTB)/MM molecular dynamics and free energy simulations of histone methyltransferases
    Guo, Haobo
    Guo, Hong
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 232 : 283 - 283
  • [8] Accuracy, problems and the application of ab initio QM/MM methods
    Burton, NA
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 275 - 275
  • [9] Recent development and applications of combined QM/MM methods
    Mo, YR
    Alhambra, G
    Gao, JL
    ACTA CHIMICA SINICA, 2000, 58 (12) : 1504 - 1510
  • [10] Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase
    Capoferri, Luigi
    Mor, Marco
    Sirirak, Jitnapa
    Chudyk, Ewa
    Mulholland, Adrian J.
    Lodola, Alessio
    JOURNAL OF MOLECULAR MODELING, 2011, 17 (09) : 2375 - 2383
12345