ab initio mo calculations Recently Published Documents

Correlation Analyses on Binding Affinity of Sialic Acid Analogues and Anti-Influenza Drugs with Human Neuraminidase Using ab Initio MO Calculations on Their Complex Structures – LERE-QSAR Analysis (IV)

Journal of Chemical Information and Modeling ◽

10.1021/ci2002395 ◽

2011 ◽

Vol 51 (10) ◽

pp. 2706-2716 ◽

Cited By ~ 28

Author(s):

Seiji Hitaoka ◽

Hiroshi Matoba ◽

Masataka Harada ◽

Tatsusada Yoshida ◽

Daisuke Tsuji ◽

...

Keyword(s):

Sialic Acid ◽

Ab Initio ◽

Binding Affinity ◽

Complex Structures ◽

Mo Calculations ◽

Qsar Analysis ◽

Correlation Analyses ◽

Sialic Acid Analogues ◽

Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)

Bioorganic & Medicinal Chemistry Letters ◽

10.1016/j.bmcl.2010.11.050 ◽

2011 ◽

Vol 21 (1) ◽

pp. 141-144 ◽

Cited By ~ 16

Author(s):

Yohei Munei ◽

Kazunori Shimamoto ◽

Masataka Harada ◽

Tatsusada Yoshida ◽

Hiroshi Chuman

Keyword(s):

Carbonic Anhydrase ◽

Ab Initio ◽

Binding Affinity ◽

Complex Structures ◽

Mo Calculations ◽

Correlation Analyses ◽

ChemInform Abstract: Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Level ab initio MO Calculations

ChemInform ◽

10.1002/chin.201050276 ◽

2010 ◽

Vol 41 (50) ◽

pp. no-no

Author(s):

Osamu Takahashi ◽

Yuji Kohno ◽

Motohiro Nishio

Keyword(s):

Experimental Data ◽

Hydrogen Bonds ◽

Ab Initio ◽

Organic Compounds ◽

Recent Experimental Data ◽

Mo Calculations ◽

Weak Hydrogen Bonds ◽

Ab Initio Mo ◽

High Level

Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures

Journal of Chemical Information and Modeling ◽

10.1021/ci100225b ◽

2010 ◽

Vol 50 (10) ◽

pp. 1796-1805 ◽

Cited By ~ 28

Author(s):

Seiji Hitaoka ◽

Masataka Harada ◽

Tatsusada Yoshida ◽

Hiroshi Chuman

Keyword(s):

Influenza Virus ◽

Sialic Acid ◽

Ab Initio ◽

Binding Affinity ◽

Complex Structures ◽

Mo Calculations ◽

Sialic Acid Analogues ◽

Ab Initio Mo ◽

Influenza Virus Neuraminidase

ChemInform Abstract: Ab initio MO Calculations of the Internal Rotational Potential of Biphenyl Using Polarized Basis Sets with Electron Correlation Correction.

ChemInform ◽

10.1002/chin.199116044 ◽

2010 ◽

Vol 22 (16) ◽

pp. no-no

Author(s):

S. TSUZUKI ◽

K. TANABE

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Basis Sets ◽

Mo Calculations ◽

Polarized Basis Sets ◽

Correlation Correction ◽

ChemInform Abstract: Refinement of Molecular Mechanics Parameters for Deformed Benzene Based on ab initio MO Calculations.

ChemInform ◽

10.1002/chin.199103057 ◽

2010 ◽

Vol 22 (3) ◽

pp. no-no

Author(s):

S. TSUZUKI ◽

K. TANABE

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Mo Calculations ◽

ChemInform Abstract: Trimethylamine N-Oxide, Structure and Bonding Investigated by Gas Electron Diffraction and ab initio MO Calculations.

ChemInform ◽

10.1002/chin.199210052 ◽

2010 ◽

Vol 23 (10) ◽

pp. no-no

Author(s):

A. HAALAND ◽

H. THOMASSEN ◽

Y. STENSTROEM

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Electron Diffraction ◽

Mo Calculations ◽

Oxide Structure ◽

Structure And Bonding ◽

ChemInform Abstract: 14N NQR and ab initio MO Calculations of Quinolines, Naphthyridines, and Benzodiazines.

ChemInform ◽

10.1002/chin.199308062 ◽

2010 ◽

Vol 24 (8) ◽

pp. no-no

Author(s):

J. MURGICH ◽

Y. ARAY ◽

H. J. SOSCUN ◽

R. A. MARINO

Keyword(s):

Ab Initio ◽

Mo Calculations ◽

ChemInform Abstract: Activation Energies for Pyramidal Inversion of Sulfonium, Selenonium and Telluronium Ylides Based on ab initio MO Calculations.

ChemInform ◽

10.1002/chin.199552042 ◽

2010 ◽

Vol 26 (52) ◽

pp. no-no

Author(s):

T. SHIMIZU ◽

A. MATSUHISA ◽

N. KAMIGATA ◽

S. IKUTA

Keyword(s):

Ab Initio ◽

Activation Energies ◽

Mo Calculations ◽

Pyramidal Inversion ◽