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
  • [21] A hybrid semiempirical QM and lattice-sum method for the treatment of long-range electrostatic interactions in QM/MM simulations.
    Gao, J
    Alhambra, C
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1997, 214 : 71 - COMP
  • [22] Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations
    Hofstetter, Albert
    Boeselt, Lennard
    Riniker, Sereina
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (37) : 22497 - 22512
  • [23] Simulated Solute Tempering in Fully Polarizable Hybrid QM/MM Molecular Dynamics Simulations
    Schwoerer, Magnus
    Wichmann, Christoph
    Gawehn, Erik
    Mathias, Gerald
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (03) : 992 - 999
  • [24] Structural Insight into RNA Catalysis Revealed by Molecular Dynamics Simulations and QM/MM Calculation
    Banas, Pavel
    Walter, Nils G.
    Sponer, Jiri
    Otyepka, Michal
    JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2009, 26 (06): : 816 - 816
  • [25] Exploring mechanochemical couplings in myosin through molecular dynamics and combined QM/MM simulations
    Cui, Q
    BIOPHYSICAL JOURNAL, 2004, 86 (01) : 404A - 404A
  • [26] Importance of van der Waals interactions in QM/MM Simulations
    Riccardi, D
    Li, GH
    Cui, Q
    JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (20): : 6467 - 6478
  • [27] High-performance QM/MM Enhanced Sampling Molecular Dynamics Simulations with GENESIS SPDYN and QSimulate-QM
    Yagi, Kiyoshi
    Gunst, Klaas
    Shiozaki, Toru
    Sugita, Yuji
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025,
  • [28] Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian
    Pan, Xiaoliang
    Van, Richard
    Epifanovsky, Evgeny
    Liu, Jian
    Pu, Jingzhi
    Nam, Kwangho
    Shao, Yihan
    JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (23): : 4226 - 4235
  • [29] Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
    Zhou, Y.
    Wang, S.
    Li, Y.
    Zhang, Y.
    COMPUTATIONAL APPROACHES FOR STUDYING ENZYME MECHANISM, PT A, 2016, 577 : 105 - 118
  • [30] Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations
    Woo, TK
    Cavallo, L
    Ziegler, T
    THEORETICAL CHEMISTRY ACCOUNTS, 1998, 100 (5-6) : 307 - 313
12345