Combined quantum mechanical/molecular mechanical methodologies applied to biomolecular systems

被引:294
|
作者
Monard, G [1 ]
Merz, KM [1 ]
机构
[1] Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA
关键词
D O I
10.1021/ar970218z
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
[No abstract available]
引用
收藏
页码:904 / 911
页数:8
相关论文
共 50 条
  • [1] Combined quantum mechanical and molecular mechanical approaches
    Mordasini, TZ
    Thiel, W
    CHIMIA, 1998, 52 (06) : 288 - 291
  • [2] Advances in PROTEIN CHEMISTRY and STRUCTURAL BIOLOGY Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions PREFACE
    Karabencheva-Christova, Tatyana
    COMBINED QUANTUM MECHANICAL AND MOLECULAR MECHANICAL MODELLING OF BIOMOLECULAR INTERACTIONS, 2015, 100 : XIII - XIV
  • [3] Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
    Wu, Xin-Ping
    Gagliardi, Laura
    Truhlar, Donald G.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (07) : 4208 - 4217
  • [4] Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups
    Ihrig, Arvid Conrad
    Schiffmann, Christoph
    Sebastiani, Daniel
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (21):
  • [5] Hybrid Quantum Mechanical/Molecular Mechanical Methods For Studying Energy Transduction in Biomolecular Machines
    Kubar, T.
    Elstner, M.
    Cui, Q.
    ANNUAL REVIEW OF BIOPHYSICS, 2023, 52 : 525 - 551
  • [6] Hybrid models for combined quantum mechanical and molecular mechanical approaches
    Bakowies, D
    Thiel, W
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (25): : 10580 - 10594
  • [7] Multiconfiguration molecular mechanics based on combined quantum mechanical and molecular mechanical calculations
    Lin, Hai
    Zhao, Yan
    Tishchenko, Oksana
    Truhlar, Donald G.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2006, 2 (05) : 1237 - 1254
  • [8] Modeling of biomolecular systems with the quantum mechanical and molecular mechanical method based on the effective fragment potential technique: Proposal of flexible fragments
    Grigorenko, BL
    Nemukhin, AV
    Topol, IA
    Burt, SK
    JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (44): : 10663 - 10672
  • [9] A COMBINED QUANTUM-MECHANICAL AND MOLECULAR MECHANICAL TECHNIQUE FOR STUDYING CHEMICAL-SYSTEMS IN THE CONDENSED PHASE
    FIELD, MJ
    BASH, PA
    KARPLUS, M
    BIOPHYSICAL JOURNAL, 1988, 53 (02) : A46 - A46
  • [10] Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods applied to enzyme reactions
    Titmuss, SJ
    Cummins, PL
    Bliznyuk, AA
    Rendell, AP
    Gready, JE
    CHEMICAL PHYSICS LETTERS, 2000, 320 (1-2) : 169 - 176