Specific interactions and binding free energies between thermolysin and dipeptides: Molecular simulations combined with Ab initio molecular orbital and classical vibrational analysis

2016 International Conference On Advanced Informatics: Concepts, Theory And Application (ICAICTA) ◽

Specific interactions between M. tuberculosis CYP130 and its inhibitors: Molecular simulations using ab initio fragment molecular orbital method

10.1109/icaicta.2016.7803092 ◽

2016 ◽

Author(s):

Ryushi Kadoya ◽

Mitsuki Fujimori ◽

Ryosuke Takeda ◽

Tatsuro Mizushima ◽

Noriyuki Kurita ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Simulations ◽

Orbital Method ◽

Specific Interactions ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

Specific interactions and binding energies between thermolysin and potent inhibitors: Molecular simulations based on ab initio molecular orbital method

10.1016/j.jmgm.2011.10.006 ◽

2012 ◽

Vol 33 ◽

pp. 1-11 ◽

Cited By ~ 8

Author(s):

Tatsuya Hirakawa ◽

Seiya Fujita ◽

Tatsuya Ohyama ◽

Kenichi Dedachi ◽

Mahmud Tareq Hassan Khan ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Simulations ◽

Binding Energies ◽

Orbital Method ◽

Specific Interactions ◽

Molecular Orbital Method

Proposal for novel curcumin derivatives as potent inhibitors against Alzheimer’s disease: Ab initio molecular simulations on the specific interactions between amyloid-beta peptide and curcumin

Chemical Physics Letters ◽

10.1016/j.cplett.2017.08.024 ◽

2017 ◽

Vol 685 ◽

pp. 482-489 ◽

Cited By ~ 2

Author(s):

Shintaro Ota ◽

Mitsuki Fujimori ◽

Hiromi Ishimura ◽

Sergiy Shulga ◽

Noriyuki Kurita

Keyword(s):

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Ab Initio ◽

Amyloid Beta ◽

Molecular Simulations ◽

Amyloid Beta Peptide ◽

Specific Interactions ◽

Curcumin Derivatives ◽

Beta Peptide

Specific interactions between mycobacterial FtsZ protein and curcumin derivatives: Molecular docking and ab initio molecular simulations

Chemical Physics Letters ◽

10.1016/j.cplett.2017.12.045 ◽

2018 ◽

Vol 692 ◽

pp. 166-173 ◽

Cited By ~ 2

Author(s):

Mitsuki Fujimori ◽

Haruki Sogawa ◽

Shintaro Ota ◽

Pavel Karpov ◽

Sergey Shulga ◽

...

Keyword(s):

Molecular Docking ◽

Ab Initio ◽

Molecular Simulations ◽

Specific Interactions ◽

Curcumin Derivatives ◽

Ftsz Protein

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 ◽

Cited By ~ 6

Author(s):

Hiromi Ishimura ◽

Shogo Tomioka ◽

Ryushi Kadoya ◽

Kanako Shimamura ◽

Akisumi Okamoto ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Amyloid Β ◽

Specific Interactions ◽

Fragment Molecular Orbital

Vibrational analysis of nicotinic acid species based on ab initio molecular orbital calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(00)00936-4 ◽

2001 ◽

Vol 565-566 ◽

pp. 411-416 ◽

Cited By ~ 26

Author(s):

O Sala ◽

N.S Gonçalves ◽

L.K Noda

Keyword(s):

Nicotinic Acid ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Analysis ◽

Molecular Orbital Calculations

Specific interactions between tau protein and curcumin derivatives: Molecular docking and ab initio molecular orbital simulations

10.1016/j.jmgm.2020.107611 ◽

2020 ◽

Vol 98 ◽

pp. 107611 ◽

Cited By ~ 2

Author(s):

Riku Sato ◽

Shivani Vohra ◽

Shohei Yamamoto ◽

Katsumi Suzuki ◽

Karpov Pavel ◽

...

Keyword(s):

Molecular Docking ◽

Ab Initio ◽

Molecular Orbital ◽

Tau Protein ◽

Specific Interactions ◽

Curcumin Derivatives

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

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 ◽

Carrier Protein ◽

Specific Interactions ◽

Fragment Molecular Orbital

The effects of amino-acid mutations on specific interactions between urokinase-type plasminogen activator and its receptor: Ab initio molecular orbital calculations

10.1016/j.jmgm.2011.04.003 ◽

2011 ◽

Vol 29 (8) ◽

pp. 975-984 ◽

Cited By ~ 10

Author(s):

Shingo Tsuji ◽

Tomoyo Kasumi ◽

Keisuke Nagase ◽

Eri Yoshikawa ◽

Hiroshi Kobayashi ◽

...

Keyword(s):

Amino Acid ◽

Ab Initio ◽

Plasminogen Activator ◽

Molecular Orbital ◽

Specific Interactions ◽

Type Plasminogen Activator ◽

Urokinase Type Plasminogen Activator ◽

Amino Acid Mutations

Vibrational analysis and ab initio molecular orbital calculations of the molecular force constants of gaseous CF4 and SiF4

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(85)80047-7 ◽

1985 ◽

Vol 41 (4) ◽

pp. 585-593 ◽

Cited By ~ 5

Author(s):

L.A. Curtiss ◽

V.A. Maroni

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Analysis ◽

Force Constants ◽

Molecular Force