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.

ChemInform ◽  
1987 ◽  
Vol 18 (13) ◽  
Author(s):  
W. J. COLUCCI ◽  
R. D. GANDOUR ◽  
E. A. MOOBERRY
Keyword(s):  
Conformational Analysis ◽  
Karplus Equation ◽  
Flexible Molecules

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

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

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

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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