Quantum Chemistry and Chemometrics Applied to Conformational Analysis

Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability

Journal of Molecular Modeling ◽

10.1007/s00894-014-2472-5 ◽

2014 ◽

Vol 20 (11) ◽

Cited By ~ 4

Author(s):

Elodie Goldwaser ◽

Benoit de Courcy ◽

Luc Demange ◽

Christiane Garbay ◽

Françoise Raynaud ◽

...

Keyword(s):

Quantum Chemistry ◽

Protein Binding ◽

Conformational Analysis ◽

Molecular Mechanics

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ChemInform Abstract: CONFORMATIONAL ANALYSIS PART 91, ORGANIC QUANTUM CHEMISTRY PART 31, PROPIONALDEHYDE, AB INITO AND SEMI-EMPIRICAL CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197347112 ◽

1973 ◽

Vol 4 (47) ◽

pp. no-no

Author(s):

NORMAN L. ALLINGER ◽

MARY JAMES HICKEY

Keyword(s):

Quantum Chemistry ◽

Conformational Analysis ◽

Semi Empirical ◽

Ab Inito

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Chemistry of naphthazarin derivatives 13. Conformational analysis of 3-(alk-1-enyl)-2-hydroxy-1,4-naphthoquinones by quantum chemistry methods

Russian Chemical Bulletin ◽

10.1007/s11172-006-0480-z ◽

2006 ◽

Vol 55 (10) ◽

pp. 1729-1736 ◽

Cited By ~ 7

Author(s):

V. P. Glazunov ◽

D. V. Berdyshev ◽

A. Ya. Yakubovskaya ◽

N. D. Pokhilo

Keyword(s):

Quantum Chemistry ◽

Conformational Analysis

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ChemInform Abstract: CONFORMATIONAL ANALYSIS PART 90, ORGANIC QUANTUM CHEMISTRY PART 30, CALCULATION OF THE STRUCTURES OF HYDROCARBONS BY THE MOLECULAR MECHANICS METHOD

Chemischer Informationsdienst ◽

10.1002/chin.197333087 ◽

1973 ◽

Vol 4 (33) ◽

pp. no-no

Author(s):

NORMAN L. ALLINGER ◽

JOSEPH T. SPRAGUE

Keyword(s):

Quantum Chemistry ◽

Conformational Analysis ◽

Molecular Mechanics ◽

Molecular Mechanics Method

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Conformational analysis of 1,2:3,4-di-O-isopropylidene-α-?-galacto-octopyranose derivatives: A 1H- and 13C-n.m.r.-spectral and x-ray comparative study

Carbohydrate Research ◽

10.1016/s0008-6215(00)85108-3 ◽

1980 ◽

Vol 78 (2) ◽

pp. 29-37

Author(s):

K R. Pachler

Keyword(s):

Comparative Study ◽

Conformational Analysis ◽

X Ray

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Crystal structures of (±)-1,4-di-O-benzoyl-2,3-O-isopropylidene-myo-inositol and (±)-1,4-di-O-benzoyl-5,6-O-isopropylidene-myo-inositol: a conformational analysis

Carbohydrate Research ◽

10.1016/s0008-6215(96)00228-5 ◽

1996 ◽

Vol 295 (1-4) ◽

pp. 1-6

Author(s):

C Sung-Kee

Keyword(s):

Conformational Analysis ◽

Crystal Structures

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Conformational analysis of liquid dimethyl carbonate by molecular dynamics calculations

Molecular Physics ◽

10.1080/00268979809482199 ◽

1998 ◽

Vol 93 (1) ◽

pp. 153-158 ◽

Cited By ~ 7

Author(s):

OKIMASA OKADA

Keyword(s):

Molecular Dynamics ◽

Conformational Analysis ◽

Dimethyl Carbonate ◽

Molecular Dynamics Calculations

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Conformational Analysis of Cyclic Opioid Peptide Analogs

PsycEXTRA Dataset ◽

10.1037/e496552006-007 ◽

1988 ◽

Author(s):

Peter W. Schiller ◽

Brian C. Wilkes

Keyword(s):

Conformational Analysis ◽

Opioid Peptide ◽

Peptide Analogs

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Conformational Analysis of Opioid Receptor-Selective Peptides Using Nuclear Magnetic Resonance and Theoretical Calculations

PsycEXTRA Dataset ◽

10.1037/e496242006-013 ◽

1991 ◽

Author(s):

Victor J. Hurby ◽

◽

Om Prakash ◽

Wieslaw Kazmierski ◽

Catherine Gehrig ◽

...

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Conformational Analysis ◽

Opioid Receptor ◽

Theoretical Calculations ◽

Nuclear Magnetic

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The scope and limitations of cyanide groups as direction labels for the conformational analysis of matrix-isolated molecules of low symmetry. Part 2: 3-Cyanophenyl azide and two conformationally restrained derivatives

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/s0584-8539(97)81428-6 ◽

1997 ◽

Vol 53 (2) ◽

pp. 141-150 ◽

Cited By ~ 1

Author(s):

I Dunkin

Keyword(s):

Conformational Analysis ◽

Conformationally Restrained ◽

Low Symmetry ◽

Isolated Molecules

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