Conformational analysis of charged flexible molecules in water by application of a new Karplus equation combined with MM2 computations: conformations of carnitine and acetylcarnitine

Journal of the American Chemical Society ◽

10.1021/ja00283a001 ◽

1986 ◽

Vol 108 (23) ◽

pp. 7141-7147 ◽

Author(s):

William J. Colucci ◽

Richard D. Gandour ◽

Edward A. Mooberry

Keyword(s):

Conformational Analysis ◽

Karplus Equation ◽

Flexible Molecules

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ChemInform Abstract: Conformational Analysis of Charged Flexible Molecules in Water by Application of a New Karplus Equation Combined with MM2 Computations: Conformations of Carnitine and Acetylcarnitine.

10.1002/chin.198713049 ◽

1987 ◽

Vol 18 (13) ◽

Author(s):

W. J. COLUCCI ◽

R. D. GANDOUR ◽

E. A. MOOBERRY

Keyword(s):

Conformational Analysis ◽

Karplus Equation ◽

Flexible Molecules

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Conformational analysis of functionalized sultines by nuclear magnetic resonance and x-ray crystallography. Application of a generalized Karplus equation

Journal of the American Chemical Society ◽

10.1021/ja00354a037 ◽

1983 ◽

Vol 105 (16) ◽

pp. 5406-5414 ◽

Author(s):

C. A. G. Haasnoot ◽

R. M. J. Liskamp ◽

P. A. W. Van Dael ◽

J. H. Noordik ◽

H. C. J. Ottenheijm

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Conformational Analysis ◽

Karplus Equation ◽

X Ray ◽

X Ray Crystallography ◽

Nuclear Magnetic

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Relationship between proton-proton nmr coupling constants and substituent electronegativities. III. Conformational analysis of proline rings in solution using a generalized Karplus equation

Biopolymers ◽

10.1002/bip.1981.360200610 ◽

1981 ◽

Vol 20 (6) ◽

pp. 1211-1245 ◽

Author(s):

C. A. G. Haasnoot ◽

F. A. A. M. De Leeuw ◽

H. P. M. De Leeuw ◽

C. Altona

Keyword(s):

Conformational Analysis ◽

Coupling Constants ◽

Proton Proton ◽

Karplus Equation

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CHALLENGES IN CONFORMATIONAL ANALYSIS OF FLEXIBLE MOLECULES

Proceedings of the 2020 International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2020.wg08 ◽

2020 ◽

Author(s):

Malgorzata Biczysko

Keyword(s):

Conformational Analysis ◽

Flexible Molecules

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CHALLENGES IN CONFORMATIONAL ANALYSIS OF FLEXIBLE MOLECULES

10.15278/isms.2021.wa02 ◽

2021 ◽

Author(s):

Malgorzata Biczysko

Keyword(s):

Conformational Analysis ◽

Flexible Molecules

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Conformational Analysis. Part XVII. A Simple Application of the Karplus Equation to Study the Preferred Conformations of the Ethyl Group in Some Alkylsubstituted 4-Ethyl-1,3-oxathiolanes.

Acta Chemica Scandinavica ◽

10.3891/acta.chem.scand.31b-0895 ◽

1977 ◽

Vol 31b ◽

pp. 895-898 ◽

Author(s):

Kalevi Pihlaja ◽

Timo Nurmi ◽

Paavo Pasanen ◽

Olof Theander ◽

L. Nørskov ◽

...

Keyword(s):

Conformational Analysis ◽

Simple Application ◽

Karplus Equation ◽

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A simple method for predicting electron densities in complex and flexible molecules. Applications to conformational analysis

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767396085479 ◽

1996 ◽

Vol 52 (a1) ◽

pp. C351-C352

Author(s):

P. J. Becker ◽

E. Bec ◽

J. M. Gillet

Keyword(s):

Conformational Analysis ◽

Electron Densities ◽

Simple Method ◽

Flexible Molecules

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Flexible molecules with defined shape. Part 5. Conformational analysis of 2,4,6,n-polymethylated alkane derivatives

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29960002059 ◽

1996 ◽

pp. 2059-2063 ◽

Author(s):

Richard Göttlich ◽

Thomas Fäcke ◽

Ulrike Rolle ◽

Reinhard W. Hoffmann

Keyword(s):

Conformational Analysis ◽

Flexible Molecules

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Rücktitelbild: A Karplus Equation for the Conformational Analysis of Organic Molecular Crystals (Angew. Chem. 45/2019)

Angewandte Chemie ◽

10.1002/ange.201911629 ◽

2019 ◽

Vol 131 (45) ◽

pp. 16480-16480

Author(s):

Pierre Thureau ◽

Isaure Carvin ◽

Fabio Ziarelli ◽

Stéphane Viel ◽

Giulia Mollica

Keyword(s):

Conformational Analysis ◽

Molecular Crystals ◽

Karplus Equation ◽

Organic Molecular Crystals

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The role of dispersion and anharmonic corrections in conformational analysis of flexible molecules: the allyl group rotamerization of matrix isolated safrole

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00926d ◽

2019 ◽

Vol 21 (16) ◽

pp. 8352-8364 ◽

Author(s):

Hongli Zhang ◽

Justyna Krupa ◽

Maria Wierzejewska ◽

Malgorzata Biczysko

Keyword(s):

Low Temperature ◽

Conformational Analysis ◽

Uv Radiation ◽

Conformational Changes ◽

Narrow Band ◽

Flexible Molecules ◽

Energetic Analysis ◽

Anharmonic Corrections

Conformational changes of the monomeric safrole isolated in low temperature xenon matrices, induced thermally or using narrow-band UV radiation, represent challenging example for the theoretical structural, spectroscopic and energetic analysis.

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