Fragment Molecular Orbital Study of the Interaction between Sarco/Endoplasmic Reticulum Ca2+-ATPase and its Inhibitor Thapsigargin toward Anti-Malarial Development

Takeshi Ishikawa; Satoshi Mizuta; Osamu Kaneko; Kazuhide Yahata

doi:10.1021/acs.jpcb.8b04509

Fragment Molecular Orbital Study of the Interaction between Sarco/Endoplasmic Reticulum Ca2+-ATPase and its Inhibitor Thapsigargin toward Anti-Malarial Development

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b04509 ◽

2018 ◽

Vol 122 (33) ◽

pp. 7970-7977 ◽

Cited By ~ 1

Author(s):

Takeshi Ishikawa ◽

Satoshi Mizuta ◽

Osamu Kaneko ◽

Kazuhide Yahata

Keyword(s):

Endoplasmic Reticulum ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text

Analysis of Interactions between Mutant Vitamin D Receptor and Its Ligands: Fragment Molecular Orbital Study

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2014-0055 ◽

2014 ◽

Vol 13 (6) ◽

pp. 305-307

Author(s):

Hisae YOSHIDA ◽

Mitsuru HARUKI ◽

Kenji YAMAGISHI

Keyword(s):

Vitamin D ◽

Molecular Orbital ◽

Vitamin D Receptor ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text

Molecular recognition mechanism of FK506 binding protein: An all-electron fragment molecular orbital study

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21389 ◽

2007 ◽

Vol 68 (1) ◽

pp. 145-158 ◽

Cited By ~ 57

Author(s):

Isao Nakanishi ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Recognition ◽

Molecular Orbital ◽

Binding Protein ◽

Recognition Mechanism ◽

Fragment Molecular Orbital ◽

Fk506 Binding Protein ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center ofBlastochloris viridis

Journal of Computational Chemistry ◽

10.1002/jcc.21272 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 7

Author(s):

Tsutomu Ikegami ◽

Toyokazu Ishida ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura ◽

Yuichi Inadomi ◽

...

Keyword(s):

Reaction Center ◽

Molecular Orbital ◽

Photosynthetic Reaction Center ◽

Electronic Excitations ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text

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 ◽

Cited By ~ 44

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 ◽

Orbital Study

Download Full-text

Change in a protein's electronic structure induced by an explicit solvent: Anab initio fragment molecular orbital study of ubiquitin

Journal of Computational Chemistry ◽

10.1002/jcc.20686 ◽

2007 ◽

Vol 28 (10) ◽

pp. 1750-1762 ◽

Cited By ~ 57

Author(s):

Yuto Komeiji ◽

Toyokazu Ishida ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Explicit Solvent

Download Full-text

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 ◽

Cited By ~ 29

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 ◽

Helix 12

Download Full-text

Interactions between 1α,25(OH)2D3 and residues in the ligand-binding pocket of the vitamin D receptor: A correlated fragment molecular orbital study

The Journal of Steroid Biochemistry and Molecular Biology ◽

10.1016/j.jsbmb.2010.03.028 ◽

2010 ◽

Vol 121 (1-2) ◽

pp. 63-67 ◽

Cited By ~ 22

Author(s):

Kenji Yamagishi ◽

Hiroaki Tokiwa ◽

Makoto Makishima ◽

Sachiko Yamada

Keyword(s):

Vitamin D ◽

Ligand Binding ◽

Molecular Orbital ◽

Vitamin D Receptor ◽

Binding Pocket ◽

Ligand Binding Pocket ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text

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 ◽

Cited By ~ 34

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 ◽

Orbital Study

Download Full-text

Fragment Molecular Orbital Study on Electron Tunneling Mechanisms in Bacterial Photosynthetic Reaction Center

The Journal of Physical Chemistry B ◽

10.1021/jp3062948 ◽

2012 ◽

Vol 116 (43) ◽

pp. 12933-12945 ◽

Cited By ~ 20

Author(s):

Hirotaka Kitoh-Nishioka ◽

Koji Ando

Keyword(s):

Reaction Center ◽

Molecular Orbital ◽

Electron Tunneling ◽

Photosynthetic Reaction Center ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bacterial Photosynthetic Reaction Center

Download Full-text

Ligand-dependent conformation change reflects steric structure and interactions of a vitamin D receptor/ligand complex: A fragment molecular orbital study

The Journal of Steroid Biochemistry and Molecular Biology ◽

10.1016/j.jsbmb.2010.03.024 ◽

2010 ◽

Vol 121 (1-2) ◽

pp. 56-59 ◽

Cited By ~ 7

Author(s):

Sayaka Motoyoshi ◽

Kenji Yamagishi ◽

Sachiko Yamada ◽

Hiroaki Tokiwa

Keyword(s):

Vitamin D ◽

Molecular Orbital ◽

Vitamin D Receptor ◽

Steric Structure ◽

Conformation Change ◽

Ligand Complex ◽

Receptor Ligand ◽

Fragment Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study

Download Full-text