Importance of CH/π hydrogen bonds in recognition of the core motif in proline‐recognition domains: An Ab initio fragment molecular orbital study

Journal of Computational Chemistry ◽

10.1002/jcc.21857 ◽

2011 ◽

Vol 32 (13) ◽

pp. 2774-2782 ◽

Author(s):

Tomonaga Ozawa ◽

Kosuke Okazaki ◽

Kazuo Kitaura

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

The Core ◽

Molecular Orbital Study ◽

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Ab Initio Fragment Molecular Orbital Study of Molecular Interactions in Liganded Retinoid X Receptor: Specification of Residues Associated with Ligand Inducible Information Transmission

The Journal of Physical Chemistry B ◽

10.1021/jp803369x ◽

2008 ◽

Vol 112 (38) ◽

pp. 12081-12094 ◽

Author(s):

Mika Ito ◽

Kaori Fukuzawa ◽

Takeshi Ishikawa ◽

Yuji Mochizuki ◽

Tatsuya Nakano ◽

...

Keyword(s):

Information Transmission ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Interactions ◽

Retinoid X Receptor ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

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Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator: Roles of Helix 12 in the Coactivator Binding Mechanism

The Journal of Physical Chemistry B ◽

10.1021/jp070054w ◽

2007 ◽

Vol 111 (13) ◽

pp. 3525-3533 ◽

Author(s):

Mika Ito ◽

Kaori Fukuzawa ◽

Yuji Mochizuki ◽

Tatsuya Nakano ◽

Shigenori Tanaka

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Interactions ◽

Retinoid X Receptor ◽

Binding Mechanism ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

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The importance of CH/π hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2008.10.041 ◽

2008 ◽

Vol 16 (24) ◽

pp. 10311-10318 ◽

Author(s):

Tomonaga Ozawa ◽

Eiichi Tsuji ◽

Motoyasu Ozawa ◽

Chiaki Handa ◽

Harunobu Mukaiyama ◽

...

Keyword(s):

Drug Design ◽

Hydrogen Bonds ◽

Ab Initio ◽

Molecular Orbital ◽

Specific Protein ◽

Rational Drug Design ◽

Molecular Orbital Study ◽

Orbital Study ◽

Rational Drug ◽

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Ab Initio Fragment Molecular Orbital Study of Molecular Interactions between Liganded Retinoid X Receptor and Its Coactivator; Part II: Influence of Mutations in Transcriptional Activation Function 2 Activating Domain Core on the Molecular Interactions†

The Journal of Physical Chemistry A ◽

10.1021/jp075430r ◽

2008 ◽

Vol 112 (10) ◽

pp. 1986-1998 ◽

Author(s):

Mika Ito ◽

Kaori Fukuzawa ◽

Yuji Mochizuki ◽

Tatsuya Nakano ◽

Shigenori Tanaka

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Interactions ◽

Transcriptional Activation ◽

Activation Function ◽

Retinoid X Receptor ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

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How Do Strong Hydrogen Bonds Affect the Acidities of Carbon Acids? An ab Initio Molecular Orbital Study

The Journal of Physical Chemistry A ◽

10.1021/jp994259j ◽

2000 ◽

Vol 104 (28) ◽

pp. 6617-6621 ◽

Author(s):

J. J. Dannenberg ◽

Lilly-Rose Paraskevas ◽

Vanita Sharma

Keyword(s):

Hydrogen Bonds ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

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Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study

PLoS ONE ◽

10.1371/journal.pone.0166275 ◽

2016 ◽

Vol 11 (11) ◽

pp. e0166275 ◽

Author(s):

Sundaram Arulmozhiraja ◽

Naoya Matsuo ◽

Erika Ishitsubo ◽

Seiji Okazaki ◽

Hitoshi Shimano ◽

...

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Dipeptidyl Peptidase ◽

Dipeptidyl Peptidase Iv ◽

Antidiabetic Drugs ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Binding Analysis ◽

Orbital Study ◽

Comparative Binding

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ChemInform Abstract: AN AB INITIO MOLECULAR ORBITAL STUDY OF STRUCTURES AND ENERGIES OF SPIRO COMPOUNDS- SPIROPENTANE, SPIROPENTENE, SPIROPENTADIENE, SPIRO(2.4)HEPTA-4,6-DIENE, SPIRO(2.4)HEPTATRIENE, AND SPIRO(4.4)NONATETRAENE

Chemischer Informationsdienst ◽

10.1002/chin.197820069 ◽

1978 ◽

Vol 9 (20) ◽

Author(s):

J. KAO ◽

L. RADOM

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Spiro Compounds ◽

Molecular Orbital Study ◽

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An ab initio molecular orbital study of the first step of the catalytic mechanism of thymidylate synthase: the Michael addition of sulfur and oxygen nucleophiles

The Journal of Organic Chemistry ◽

10.1021/jo00131a012 ◽

1995 ◽

Vol 60 (26) ◽

pp. 8375-8381 ◽

Author(s):

Bert E. Thomas ◽

Peter A. Kollman

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Thymidylate Synthase ◽

Michael Addition ◽

Catalytic Mechanism ◽

Molecular Orbital Study ◽

Orbital Study ◽

The Michael Addition

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Ab initio molecular orbital study of the gallium arsenide hydrides

The Journal of Physical Chemistry ◽

10.1021/j100173a022 ◽

1991 ◽

Vol 95 (20) ◽

pp. 7668-7673 ◽

Author(s):

Charles W. Bock ◽

Kerwin D. Dobbs ◽

Gilbert J. Mains ◽

Mendel Trachtman

Keyword(s):

Gallium Arsenide ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

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Structures and stabilities of C6H3⨥6 isomers: an ab initio molecular orbital study

Chemical Physics Letters ◽

10.1016/0009-2614(85)80933-7 ◽

1985 ◽

Vol 113 (2) ◽

pp. 145-150 ◽

Author(s):

Wolfram Koch ◽

Helmut Schwarz

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

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