Fragment molecular orbital calculations for biomolecules

Current Opinion in Structural Biology ◽

10.1016/j.sbi.2021.08.010 ◽

2022 ◽

Vol 72 ◽

pp. 127-134

Author(s):

Kaori Fukuzawa ◽

Shigenori Tanaka

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital

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Proposal of novel natural inhibitors of severe acute respiratory syndrome coronavirus 2 main protease: Molecular docking and ab initio fragment molecular orbital calculations

Biophysical Chemistry ◽

10.1016/j.bpc.2021.106608 ◽

2021 ◽

Vol 275 ◽

pp. 106608

Author(s):

Divya Shaji ◽

Shohei Yamamoto ◽

Ryosuke Saito ◽

Ryo Suzuki ◽

Shunya Nakamura ◽

...

Keyword(s):

Molecular Docking ◽

Severe Acute Respiratory Syndrome ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital ◽

Main Protease ◽

Natural Inhibitors

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Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.8b00649 ◽

2018 ◽

Vol 59 (1) ◽

pp. 25-30 ◽

Author(s):

Takaki Tokiwa ◽

Shogo Nakano ◽

Yuta Yamamoto ◽

Takeshi Ishikawa ◽

Sohei Ito ◽

...

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Interaction Energies ◽

Fragment Molecular Orbital

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Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson–Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b09326 ◽

2018 ◽

Vol 123 (5) ◽

pp. 957-973 ◽

Author(s):

Yoshio Okiyama ◽

Chiduru Watanabe ◽

Kaori Fukuzawa ◽

Yuji Mochizuki ◽

Tatsuya Nakano ◽

...

Keyword(s):

Boltzmann Equation ◽

Ligand Binding ◽

Molecular Orbital ◽

Implicit Solvent ◽

Molecular Orbital Calculations ◽

Binding System ◽

Fragment Molecular Orbital ◽

Poisson Boltzmann ◽

Poisson Boltzmann Equation

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Specific interactions between amyloid-β peptides in an amyloid-β hexamer with three-fold symmetry: Ab initio fragment molecular orbital calculations in water

Chemical Physics Letters ◽

10.1016/j.cplett.2017.01.041 ◽

2017 ◽

Vol 672 ◽

pp. 13-20 ◽

Author(s):

Hiromi Ishimura ◽

Shogo Tomioka ◽

Ryushi Kadoya ◽

Kanako Shimamura ◽

Akisumi Okamoto ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Specific Interactions ◽

Fragment Molecular Orbital

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Specific interactions between 2-trans enoyl-acyl carrier protein reductase and its ligand: Protein-ligand docking and ab initio fragment molecular orbital calculations

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2019.02.011 ◽

2019 ◽

Vol 88 ◽

pp. 299-308

Author(s):

Naruedon Phusi ◽

Riku Sato ◽

Takuya Ezawa ◽

Shogo Tomioka ◽

Chayanin Hanwarinroj ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Acyl Carrier Protein ◽

Ligand Docking ◽

Molecular Orbital Calculations ◽

Carrier Protein ◽

Specific Interactions ◽

Fragment Molecular Orbital

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Fragment Molecular Orbital Calculations on Red Fluorescent Proteins (DsRed and mFruits)

The Journal of Physical Chemistry B ◽

10.1021/jp808151c ◽

2009 ◽

Vol 113 (4) ◽

pp. 1153-1161 ◽

Author(s):

Naoki Taguchi ◽

Yuji Mochizuki ◽

Tatsuya Nakano ◽

Shinji Amari ◽

Kaori Fukuzawa ◽

...

Keyword(s):

Molecular Orbital ◽

Fluorescent Proteins ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital ◽

Red Fluorescent Proteins

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F402 Current Status and Future of Fragment Molecular Orbital Calculations

The Proceedings of The Computational Mechanics Conference ◽

10.1299/jsmecmd.2012.25._f-61_ ◽

2012 ◽

Vol 2012.25 (0) ◽

pp. _F-61_-_F-62_

Author(s):

Shigenori Tanaka

Keyword(s):

Molecular Orbital ◽

Current Status ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital

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Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts

Chemical Physics Letters ◽

10.1016/j.cplett.2014.01.001 ◽

2014 ◽

Vol 593 ◽

pp. 165-173 ◽

Author(s):

Qi Gao ◽

Satoshi Yokojima ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura ◽

Minoru Sakurai ◽

...

Keyword(s):

Molecular Orbital ◽

Point Charge ◽

Chemical Shifts ◽

Molecular Orbital Calculations ◽

Point Charge Model ◽

Fragment Molecular Orbital ◽

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Comparison of the local structural stabilities of mammalian prion protein (PrP) by fragment molecular orbital calculations

Prion ◽

10.4161/pri.23122 ◽

2013 ◽

Vol 7 (2) ◽

pp. 185-191 ◽

Author(s):

Koji Hasegawa ◽

Shirou Mohri ◽

Takashi Yokoyama

Keyword(s):

Prion Protein ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital

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Fragment molecular orbital calculations reveal that the E200K mutation markedly alters local structural stability in the human prion protein

Prion ◽

10.4161/pri.4.1.10890 ◽

2010 ◽

Vol 4 (1) ◽

pp. 38-44 ◽

Author(s):

Koji Hasegawa ◽

Shirou Mohri ◽

Takashi Yokoyama

Keyword(s):

Prion Protein ◽

Molecular Orbital ◽

Structural Stability ◽

Molecular Orbital Calculations ◽

Fragment Molecular Orbital ◽

E200k Mutation ◽

Human Prion Protein

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