Conformational analyses of the polymorphism of triglycerides

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

Triglycerides, the major components of neutral lipids, are important biomaterials, as they take part in the edification of membranes. In this perspective, the consideration of biological membranes at a molecular level requires detailed knowledge of the preferred conformations of the triglycerides in their various polymorphic forms. In this context, we adapted a molecular modeling approach, which allows the simulation the three‐dimensional structure of the different polymorphic forms (α, β′, and β) valid for any triglyceride. Their conformational analysis is based on molecular mechanics calculations, as follows: First, a large number of isolated molecular structures were generated in a systematic structuretree analysis. For their generation, atomic charges within the Mulliken scheme, calculated at the ab initio RHF–LCAO–MO–SCF level (6‐31G), were considered. The lowest‐energy conformers were, next, correlated with experimental data (NMR, powder X‐ray diffraction) in order to select α, β′, or β structures. Then, in a second step, these selected conformers were assembled, in head‐to‐tail dimers in order to form a monolayer. For this step, the use of potential‐derived atomic charges is known to be more suitable. In this study, we consider triglycerides derived from the predominant fatty acids, i.e., stearic, elaidic, and oleic acids. © 1994 John Wiley & Sons, Inc. Copyright © 1994 John Wiley & Sons, Inc.

langue originaleAnglais
Pages (de - à)57-77
Nombre de pages21
journalInternat. J. Quantum Chem., Quantum Biol. Symp.
Volume52
Numéro de publication21 S
Les DOIs
étatPublié - 1994

Empreinte digitale

polymorphism
Polymorphism
Triglycerides
membranes
acids
oleic acid
fatty acids
lipids
molecular structure
dimers
Oleic Acids
Biological membranes
nuclear magnetic resonance
Molecular mechanics
Molecular modeling
Biocompatible Materials
diffraction
Dimers
Powders
Molecular structure

Citer ceci

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title = "Conformational analyses of the polymorphism of triglycerides",
abstract = "Triglycerides, the major components of neutral lipids, are important biomaterials, as they take part in the edification of membranes. In this perspective, the consideration of biological membranes at a molecular level requires detailed knowledge of the preferred conformations of the triglycerides in their various polymorphic forms. In this context, we adapted a molecular modeling approach, which allows the simulation the three‐dimensional structure of the different polymorphic forms (α, β′, and β) valid for any triglyceride. Their conformational analysis is based on molecular mechanics calculations, as follows: First, a large number of isolated molecular structures were generated in a systematic structuretree analysis. For their generation, atomic charges within the Mulliken scheme, calculated at the ab initio RHF–LCAO–MO–SCF level (6‐31G), were considered. The lowest‐energy conformers were, next, correlated with experimental data (NMR, powder X‐ray diffraction) in order to select α, β′, or β structures. Then, in a second step, these selected conformers were assembled, in head‐to‐tail dimers in order to form a monolayer. For this step, the use of potential‐derived atomic charges is known to be more suitable. In this study, we consider triglycerides derived from the predominant fatty acids, i.e., stearic, elaidic, and oleic acids. {\circledC} 1994 John Wiley & Sons, Inc. Copyright {\circledC} 1994 John Wiley & Sons, Inc.",
author = "Christine Culot and Fran{\cc}ois Durant and David Mosley and Jean-Marie Andr{\'e} and Daniel Vercauteren",
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Conformational analyses of the polymorphism of triglycerides. / Culot, Christine; Durant, François; Mosley, David; André, Jean-Marie; Vercauteren, Daniel.

Dans: Internat. J. Quantum Chem., Quantum Biol. Symp., Vol 52, Numéro 21 S, 1994, p. 57-77.

Résultats de recherche: Contribution à un journal/une revueArticle

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