QM/MM studies of enzymes

被引:288
|
作者
Senn, Hans Martin [1 ]
Thiel, Walter [1 ]
机构
[1] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
关键词
D O I
10.1016/j.cbpa.2007.01.684
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid progress both methodologically and with respect to their range of application. Mechanistic studies on enzymes, including contributions towards the understanding of enzyme catalysis, continue to be a major target. They are joined by calculations of pK(a) values, redox properties, ground- and excited-state spectroscopic parameters, and excited-state dynamics. Methodological advances include improved QM/MM schemes, in particular new approaches for an effective treatment of the CM-MM electrostatic interactions, and the incorporation of new efficient and accurate QM methods in QM/MM schemes.
引用
收藏
页码:182 / 187
页数:6
相关论文
共 50 条
  • [1] Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies
    Elsaesser, Brigitta
    Goettig, Peter
    [J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2021, 22 (06) : 1 - 26
  • [2] Correlated ab initio QM/MM studies on enzymes
    Thiel, W
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2869 - U2869
  • [3] Multiscale modeling of enzymes: QM-cluster, QM/MM, and QM/MM/MD: A tutorial review
    Ahmadi, Shideh
    Herrera, Lizandra Barrios
    Chehelamirani, Morteza
    Hostas, Jiri
    Jalife, Said
    Salahub, Dennis R.
    [J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2018, 118 (09)
  • [4] Studies of chemical reactions of organic molecules, enzymes, and metal-organic frameworks by means of QM/MM and QM/QM computational approaches
    Hirao, Hajime
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
  • [5] QM/MM Modelling of Drug-Metabolizing Enzymes
    Lonsdale, Richard
    Mulholland, Adrian J.
    [J]. CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2014, 14 (11) : 1339 - 1347
  • [6] QM and QM/MM studies of selectivity in organic and bioorganic chemistry
    Harvey, Jeremy N.
    Aggarwal, Varinder K.
    Bathelt, Christine M.
    Carreon-Macedo, Jose-Luis
    Gallagher, Timothy
    Holzmann, Nicole
    Mulholland, Adrian J.
    Robiette, Raphael
    [J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2006, 19 (8-9) : 608 - 615
  • [7] QM/MM studies of acetylcholinesterase.
    Hurley, MM
    Wright, JB
    Lushington, GH
    White, WE
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 222 : U389 - U389
  • [8] QM/MM studies of enzymatic systems
    Rivail, JL
    [J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 272 - 272
  • [9] Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model
    Ganguly, Abir
    Boulanger, Eliot
    Thiel, Walter
    [J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (06) : 2954 - 2961
  • [10] Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes
    Brandt, Felix
    Jacob, Christoph R.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (30) : 20183 - 20188