ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
12 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520706
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