An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

Naoya Asada; Dmitri G. Fedorov; Kazuo Kitaura; Isao Nakanishi; Kenneth M. Merz

doi:10.1021/jz3010688

An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

The Journal of Physical Chemistry Letters ◽

10.1021/jz3010688 ◽

2012 ◽

Vol 3 (18) ◽

pp. 2604-2610 ◽

Cited By ~ 18

Author(s):

Naoya Asada ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura ◽

Isao Nakanishi ◽

Kenneth M. Merz

Keyword(s):

Intermolecular Interaction ◽

Molecular Orbital ◽

Efficient Method ◽

Orbital Method ◽

Interaction Energies ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Large Systems

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Empirical corrections and pair interaction energies in the fragment molecular orbital method

Chemical Physics Letters ◽

10.1016/j.cplett.2018.06.025 ◽

2018 ◽

Vol 706 ◽

pp. 328-333 ◽

Cited By ~ 9

Author(s):

Dmitri G. Fedorov ◽

Jimmy C. Kromann ◽

Jan H. Jensen

Keyword(s):

Molecular Orbital ◽

Pair Interaction ◽

Orbital Method ◽

Interaction Energies ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Empirical Corrections

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Mapping Interaction Energies in Chorismate Mutase with the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b12830 ◽

2017 ◽

Vol 121 (8) ◽

pp. 1797-1807 ◽

Cited By ~ 8

Author(s):

Spencer R. Pruitt ◽

Casper Steinmann

Keyword(s):

Molecular Orbital ◽

Chorismate Mutase ◽

Orbital Method ◽

Interaction Energies ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

The Journal of Chemical Physics ◽

10.1063/1.4870261 ◽

2014 ◽

Vol 140 (14) ◽

pp. 144101 ◽

Cited By ~ 12

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Satoshi Yokojima ◽

Kazuo Kitaura ◽

Minoru Sakurai ◽

...

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Large Systems

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The three-body fragment molecular orbital method for accurate calculations of large systems

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.052 ◽

2006 ◽

Vol 433 (1-3) ◽

pp. 182-187 ◽

Cited By ~ 69

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Large Systems ◽

Three Body

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Visualization analysis of inter-fragment interaction energies of CRP–cAMP–DNA complex based on the fragment molecular orbital method

Biophysical Chemistry ◽

10.1016/j.bpc.2007.06.011 ◽

2007 ◽

Vol 130 (1-2) ◽

pp. 1-9 ◽

Cited By ~ 37

Author(s):

Ikuo Kurisaki ◽

Kaori Fukuzawa ◽

Yuto Komeiji ◽

Yuji Mochizuki ◽

Tatsuya Nakano ◽

...

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Interaction Energies ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Visualization Analysis ◽

Dna Complex ◽

Fragment Interaction

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Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b04936 ◽

2019 ◽

Vol 123 (29) ◽

pp. 6281-6290 ◽

Cited By ~ 9

Author(s):

Dmitri G. Fedorov ◽

Anton Brekhov ◽

Vladimir Mironov ◽

Yuri Alexeev

Keyword(s):

Electron Density ◽

Molecular Orbital ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Large Systems

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Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/jp0716740 ◽

2007 ◽

Vol 111 (30) ◽

pp. 6904-6914 ◽

Cited By ~ 448

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Quantum Chemistry ◽

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Large Systems

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/5.0039520 ◽

2021 ◽

Vol 154 (11) ◽

pp. 111102

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Boundary Conditions ◽

Molecular Orbital ◽

Density Functional ◽

Periodic Boundary ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Recent Advances of the Fragment Molecular Orbital Method

10.1007/978-981-15-9235-5 ◽

2021 ◽

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Recent Advances

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Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00277 ◽

2015 ◽

Vol 11 (7) ◽

pp. 3053-3064 ◽

Cited By ~ 20

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Takeshi Nagata ◽

Kazuo Kitaura ◽

Shinichiro Nakamura

Keyword(s):

Molecular Orbital ◽

Chemical Reactions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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