Hybrid QM/MM study of thio effects in transphosphorylation reactions

被引:0
|
作者
机构
来源
| 1600年 / American Chemical Society卷 / 125期
关键词
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [1] Hybrid QM/MM study of thio effects in transphosphorylation reactions
    Gregersen, BA
    Lopez, X
    York, DM
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (24) : 7178 - 7179
  • [2] Hybrid QM/MM study of thio effects in transphosphorylation reactions: The role of solvation
    Gregersen, BA
    Lopez, X
    York, DM
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (24) : 7504 - 7513
  • [3] The study of condensed phase reactions using hybrid QM-MM methods
    Lyne, P
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (4-6): : 275 - 275
  • [4] Hybrid QM/MM approach to study the pyrolysis of biomass
    Seitz, Anthony
    Henry, Johnathan
    Song, Jie
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
  • [5] Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
    Colombo, MC
    Guidoni, L
    Laio, A
    Magistrato, A
    Maurer, P
    Piana, S
    Röhrig, U
    Spiegel, K
    Sulpizi, M
    VandeVondele, J
    Zumstein, M
    Röthlisberger, U
    CHIMIA, 2002, 56 (1-2) : 13 - 19
  • [6] Comparative Computational Approach To Study Enzyme Reactions Using QM and QM-MM Methods
    Yildiz, Ibrahim
    Yildiz, Banu Sizirici
    Kirmizialtin, Serdal
    ACS OMEGA, 2018, 3 (11): : 14689 - 14703
  • [7] Modeling reactions at solid-liquid interfaces using hybrid QM/MM methods: A comparative study.
    Bryce, RA
    Wright, K
    Hillier, IH
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1999, 218 : U513 - U514
  • [8] 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
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (06) : 2954 - 2961
  • [9] 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
  • [10] CHARMM-GUI QM/MM interfacer for the hybrid QM/MM molecular dynamics simulations
    Suh, Donghyuk
    Nam, Kwangho
    Im, Wonpil
    BIOPHYSICAL JOURNAL, 2023, 122 (03) : 424A - 424A