Benchmarking of electrostatic interactions in QM/MM molecular dynamics simulations

被引：0
|
作者：
Pan, Xiaoliang [1 ]
Shao, Yihan [1 ]
机构：
[1] Univ Oklahoma, Dept Chem & Biochem, Norman, OK 73019 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 254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：
391
引用
收藏
页数：1
相关论文
共 50 条
  • [1] A QM/MM/continuum model for computations in solution:: Comparison with QM/MM molecular dynamics simulations
    Chalmet, S
    Rinaldi, D
    Ruiz-López, MF
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2001, 84 (05) : 559 - 564
  • [2] 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
  • [3] Applications of QM, QM+MM, and QM/MM direct dynamics simulations
    Hase, WL
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, 227 : U273 - U273
  • [4] Adaptive solvent QM/MM molecular dynamics simulations with AMBER
    Goetz, Andreas W.
    Bulo, Rosa E.
    Walker, Ross C.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [5] An Extensible Interface for QM/MM Molecular Dynamics Simulations with AMBER
    Goetz, Andreas W.
    Clark, Matthew A.
    Walker, Ross C.
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 35 (02) : 95 - 108
  • [6] The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin
    Wang, Xianwei
    Lu, Chenhui
    Yang, Maoyou
    SCIENTIFIC REPORTS, 2020, 10 (01)
  • [7] Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations
    Spiegel, Katrin
    Magistrato, Alessandra
    ORGANIC & BIOMOLECULAR CHEMISTRY, 2006, 4 (13) : 2507 - 2517
  • [8] The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin
    Xianwei Wang
    Chenhui Lu
    Maoyou Yang
    Scientific Reports, 10
  • [9] Mixed QM/MM molecular electrostatic potentials
    Begoña Hernández
    F. Javier Luque
    Modesto Orozco
    Journal of Computer-Aided Molecular Design, 2000, 14 : 329 - 339
  • [10] Mixed QM/MM molecular electrostatic potentials
    Hernández, B
    Luque, FJ
    Orozco, M
    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2000, 14 (04) : 329 - 339
12345