Recent applications of QM/MM calculations in drug discovery and hydrogen tunneling.

被引：0
|
作者：
Hillier, IH [1 ]
Burton, NA [1 ]
Gleeson, MP [1 ]
Tresadern, G [1 ]
Karwowski, L [1 ]
机构：
[1] Univ Manchester, Dept Chem, Manchester, Lancs, England
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 228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：
233-PHYS
引用
收藏
页码：U235 / U235
页数：1
相关论文
共 50 条
  • [1] QM/MM methods in drug discovery
    Cho, Art
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [2] QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena?
    Gleeson, M. Paul
    Gleeson, Duangkamol
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (03) : 670 - 677
  • [3] THE INCREASING ROLE OF QM/MM IN DRUG DISCOVERY
    Lodola, Alessio
    De Vivo, Marco
    STRUCTURAL AND MECHANISTIC ENZYMOLOGY: BRINGING TOGETHER EXPERIMENTS AND COMPUTING, 2012, 87 : 337 - 362
  • [4] Recent developments and applications of QM/MM methods
    Hillier, I
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 272 - 272
  • [5] The Importance of the MM Environment and the Selection of the QM Method in QM/MM Calculations: Applications to Enzymatic Reactions
    Bushnell, Eric Andre C.
    Berryman, Victoria Erica J.
    Gauld, James W.
    Boyd, Russell J.
    COMBINED QUANTUM MECHANICAL AND MOLECULAR MECHANICAL MODELLING OF BIOMOLECULAR INTERACTIONS, 2015, 100 : 153 - 185
  • [6] Recent development and applications of combined QM/MM methods
    Mo, YR
    Alhambra, G
    Gao, JL
    ACTA CHIMICA SINICA, 2000, 58 (12) : 1504 - 1510
  • [7] Role of quantum mechanical tunneling in enzyme catalysis explored by QM/MM calculations.
    Hillier, IH
    Burton, NA
    Faulder, P
    Jitariu, L
    Nicoll, RM
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 221 : U399 - U399
  • [8] Recent advances in QM/MM free energy calculations using reference potentials
    Duarte, Fernanda
    Amrein, Beat A.
    Blaha-Nelson, David
    Kamerlin, Shina C. L.
    BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS, 2015, 1850 (05): : 954 - 965
  • [9] Using QM/MM X-ray refinement approach in drug discovery
    Fu, Zheng
    Li, Xue
    Merz, Kenneth M., Jr.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [10] Recent developments and applications of QM/MM methods with SCC-DFTB and ab initio QM methods
    Cui, Qiang
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
12345