How important are van der Waals parameters in hybrid QM/MM simulations?

被引：0
|
作者：
Riccardi, D [1 ]
Cui, Q [1 ]
机构：
[1] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2003年 / 226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：
234-PHYS
引用
收藏
页码：U305 / U305
页数：1
相关论文
共 50 条
  • [1] 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
  • [2] Hybrid van der Waals Epitaxy
    Hu, Lin
    Liu, Danshuo
    Zheng, Fawei
    Yang, Xuelin
    Yao, Yugui
    Shen, Bo
    Huang, Bing
    PHYSICAL REVIEW LETTERS, 2024, 133 (04)
  • [3] Generic van der Waals equation of state and statistical mechanical representations of the van der Waals parameters
    Eu, BC
    Rah, K
    PHYSICAL REVIEW E, 2001, 63 (03): : 031203 - 031203
  • [4] 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
  • [5] QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters
    Rovaletti, Anna
    Greco, Claudio
    Ryde, Ulf
    JOURNAL OF MOLECULAR MODELING, 2021, 27 (03)
  • [6] QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters
    Anna Rovaletti
    Claudio Greco
    Ulf Ryde
    Journal of Molecular Modeling, 2021, 27
  • [7] PHYS 267-How important is sampling in spectroscopic characterizations of metalloenzymes using QM/MM simulations?
    Yang, Shuo
    Riccardi, Demian
    Ghosh, Nilanjan
    Cui, Qiang
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
  • [8] Hybrid Swarming Algorithm With Van Der Waals Force
    Yi, Zhang
    Hongda, Yu
    Mengdi, Sun
    Yong, Xu
    FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY, 2022, 10
  • [9] Optimizing link atom parameters for DNA QM/MM simulations
    Hitzenberger, Manuel
    Ratanasak, Manussada
    Parasuk, Vudhichai
    Hofer, Thomas S.
    THEORETICAL CHEMISTRY ACCOUNTS, 2016, 135 (03) : 1 - 7
  • [10] Optimizing link atom parameters for DNA QM/MM simulations
    Manuel Hitzenberger
    Manussada Ratanasak
    Vudhichai Parasuk
    Thomas S. Hofer
    Theoretical Chemistry Accounts, 2016, 135
12345