Calculations of large molecular systems with the fragment molecular orbital method

被引:0
|
作者
Fedorov, Dmitri G.
Kitaura, Kazuo
机构
[1] RICS AIST, Tsukuba, Ibaraki, Japan
[2] Kyoto Univ, Grad Sch Pharmaceut Sci, Kyoto, Japan
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
383-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method
    Fletcher, Graham D.
    Fedorov, Dmitri G.
    Pruitt, Spencer R.
    Windus, Theresa L.
    Gordon, Mark S.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (01) : 75 - 79
  • [32] Exploring chemistry with the fragment molecular orbital method
    Fedorov, Dmitri G.
    Nagata, Takeshi
    Kitaura, Kazuo
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (21) : 7562 - 7577
  • [33] Acceleration of fragment molecular orbital method with GPUs
    Koga, Ryota
    Furukawa, Yuki
    Yasuda, Koji
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [34] Fragment molecular orbital method: application to polypeptides
    Nakano, T
    Kaminuma, T
    Sato, T
    Akiyama, Y
    Uebayasi, M
    Kitaura, K
    CHEMICAL PHYSICS LETTERS, 2000, 318 (06) : 614 - 618
  • [35] Recent development of the fragment molecular orbital method
    Kitaura, Kazuo
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
  • [36] Towards Highly Accurate Large-Scale Ab initio Calculations Using Fragment Molecular Orbital Method in GAMESS
    Mayes, Maricris L.
    Fletcher, Graham D.
    Gordon, Mark S.
    2012 SC COMPANION: HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SCC), 2012, : 1335 - 1335
  • [37] Towards large-scale fully ab initio calculations using fragment molecular orbital method on petascale computers
    Mayes, Maricris Lodriguito
    Alexeev, Yuri
    Fletcher, Graham
    Gordon, Mark
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [38] Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method
    Fedorov, Dmitri G.
    Alexeev, Yuri
    Kitaura, Kazuo
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2011, 2 (04): : 282 - 288
  • [39] Fragment molecular orbital calculations under periodic boundary condition
    Fujita, Takatoshi
    Nakano, Tatsuya
    Tanaka, Shigenori
    CHEMICAL PHYSICS LETTERS, 2011, 506 (1-3) : 112 - 116
  • [40] Enhancement of energy decomposition analysis in fragment molecular orbital calculations
    Matsuoka, Sota
    Sakakura, Kota
    Akinaga, Yoshinobu
    Akisawa, Kazuki
    Okuwaki, Koji
    Doi, Hideo
    Mochizuki, Yuji
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2024, 45 (12) : 898 - 902