Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems

Qi Gao; Satoshi Yokojima; Dmitri G. Fedorov; Kazuo Kitaura; Minoru Sakurai; Shinichiro Nakamura

doi:10.1021/ct100006n

Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems

Journal of Chemical Theory and Computation ◽

10.1021/ct100006n ◽

2010 ◽

Vol 6 (4) ◽

pp. 1428-1444 ◽

Cited By ~ 40

Author(s):

Qi Gao ◽

Satoshi Yokojima ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura ◽

Minoru Sakurai ◽

...

Keyword(s):

Chemical Shift ◽

Ab Initio ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Nmr Chemical Shift ◽

Molecular Systems ◽

Fragment Molecular Orbital ◽

Chemical Shift Calculations

Evaluation of NMR Chemical Shift by Fragment Molecular Orbital Method

Computing Letters ◽

10.1163/157404007782913390 ◽

2007 ◽

Vol 3 (2) ◽

pp. 423-430 ◽

Cited By ~ 12

Author(s):

Hideo Sekino ◽

Yasuo Sengoku ◽

Naoki Matsumura

Keyword(s):

Chemical Shift ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Nmr Chemical Shift ◽

Fragment Molecular Orbital

Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

The Journal of Physical Chemistry B ◽

10.1021/jp065705n ◽

2006 ◽

Vol 110 (47) ◽

pp. 24276-24276 ◽

Cited By ~ 10

Author(s):

Kaori Fukuzawa ◽

Yuji Mochizuki ◽

Shigenori Tanaka ◽

Kazuo Kitaura ◽

Tatsuya Nakano

Keyword(s):

Estrogen Receptor ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Interactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

Ab Initio Biomolecular Calculations Using Quantum Monte Carlo Combined with the Fragment Molecular Orbital Method

ACS Symposium Series - Advances in Quantum Monte Carlo ◽

10.1021/bk-2007-0953.ch010 ◽

2006 ◽

pp. 141-146 ◽

Cited By ~ 2

Author(s):

Ryo Maezono ◽

Hirofumi Watanabe ◽

Shigenori Tanaka

Keyword(s):

Monte Carlo ◽

Ab Initio ◽

Molecular Orbital ◽

Quantum Monte Carlo ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

Ab initio study of molecular interactions in higher plant and Galdieria partita Rubiscos with the fragment molecular orbital method

Biochemical and Biophysical Research Communications ◽

10.1016/j.bbrc.2007.07.004 ◽

2007 ◽

Vol 361 (2) ◽

pp. 367-372 ◽

Cited By ~ 7

Author(s):

Hirofumi Watanabe ◽

Taira Enomoto ◽

Shigenori Tanaka

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Interactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Ab Initio Study ◽

Higher Plant ◽

Fragment Molecular Orbital

2P140 Protein-Inhibitor Binding Enthalpy Calculation with ab initio Fragment Molecular Orbital Method(The 48th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.50.s107_1 ◽

2010 ◽

Vol 50 (supplement2) ◽

pp. S107

Author(s):

Hiroh Miyagawa ◽

Mayumi Endo

Keyword(s):

Ab Initio ◽

Annual Meeting ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Protein Inhibitor ◽

Inhibitor Binding ◽

Fragment Molecular Orbital ◽

Biophysical Society ◽

Binding Enthalpy

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b09743 ◽

2016 ◽

Vol 120 (49) ◽

pp. 9794-9804 ◽

Cited By ~ 12

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov

Keyword(s):

Molecular Orbital ◽

Geometry Optimization ◽

Orbital Method ◽

Molecular Orbital Method ◽

Molecular Systems ◽

Fragment Molecular Orbital

2E1558 Protein specific partial charges by Ab-initio fragment molecular orbital method for more accurate protein simulations(Proteins:Property II,Oral Presentation,The 50th Annual Meeting of the Biophysical Society of Japan)

Seibutsu Butsuri ◽

10.2142/biophys.52.s47_2 ◽

2012 ◽

Vol 52 (supplement) ◽

pp. S47

Author(s):

Le Chang ◽

Shoji Takada

Keyword(s):

Ab Initio ◽

Annual Meeting ◽

Molecular Orbital ◽

Oral Presentation ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Partial Charges ◽

Biophysical Society

Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS

2012 SC Companion: High Performance Computing, Networking Storage and Analysis ◽

10.1109/sc.companion.2012.170 ◽

2012 ◽

Author(s):

Maricris L. Mayes ◽

Graham D. Fletcher ◽

Mark S. Gordon

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Orbital ◽

Large Scale ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

The Journal of Physical Chemistry B ◽

10.1021/jp060770i ◽

2006 ◽

Vol 110 (32) ◽

pp. 16102-16110 ◽

Cited By ~ 83

Author(s):

Kaori Fukuzawa ◽

Yuji Mochizuki ◽

Shigenori Tanaka ◽

Kazuo Kitaura ◽

Tatsuya Nakano

Keyword(s):

Estrogen Receptor ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Interactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

Chemical Physics Letters ◽

10.1016/j.cplett.2009.02.076 ◽

2009 ◽

Vol 472 (1-3) ◽

pp. 118-123 ◽

Cited By ~ 33

Author(s):

Ayumu Tagami ◽

Nobuhiro Ishibashi ◽

Dai-ichiro Kato ◽

Naoki Taguchi ◽

Yuji Mochizuki ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Emission Spectra ◽

Chemical Study ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital