A computational approach is used to predict the mode of organization of lipid molecules. The calculated aggregate states are fully compatible with the lipid phase preference: bilayers for dipalmitoylphosphatidylcholine, micelles for palmitoyllysophosphatidylcholine, and inverted structures for protonated dioleoylphosphatidic acid. The minimal conformational energy of the isolated molecule is calculated as the sum of the contributions resulting from the Van der Waals interactions, the torsional potentials, the electrostatic interactions, and the transfer energy. Assembly of these structures in monolayers yields the most probable modes of organization of lipids. The described method may represent a useful toot to predict the phase preference of lipids and to give a molecular description of their mode of association.
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March 01 1984
Mode of organization of lipid aggregates: A conformational analysis
Robert Brasseur;
Robert Brasseur
*Laboratoire de Chimie Physique des Macromo lécules aux Interfaces, Université Libre de Buxelles, CP 206/2, Bd du Triomphe, 1050 Bruxelles, Belgique
2†Institute of Molecular Biology, State University of Utrecht, Padualaan 8, Utrechts 3508 TB, The Netherlands
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Ben de Kruijff;
Ben de Kruijff
*Laboratoire de Chimie Physique des Macromo lécules aux Interfaces, Université Libre de Buxelles, CP 206/2, Bd du Triomphe, 1050 Bruxelles, Belgique
3†Institute of Molecular Biology, State University of Utrecht, Padualaan 8, Utrechts 3508 TB, The Netherlands
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Jean-Marie Ruysschaert
Jean-Marie Ruysschaert
*Laboratoire de Chimie Physique des Macromo lécules aux Interfaces, Université Libre de Buxelles, CP 206/2, Bd du Triomphe, 1050 Bruxelles, Belgique
4†Institute of Molecular Biology, State University of Utrecht, Padualaan 8, Utrechts 3508 TB, The Netherlands
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Publisher: Portland Press Ltd
Received:
February 13 1984
Online ISSN: 1573-4935
Print ISSN: 0144-8463
© 1984 The Biochemical Society
1984
Biosci Rep (1984) 4 (3): 259–267.
Article history
Received:
February 13 1984
Citation
Robert Brasseur, Ben de Kruijff, Jean-Marie Ruysschaert; Mode of organization of lipid aggregates: A conformational analysis. Biosci Rep 1 March 1984; 4 (3): 259–267. doi: https://doi.org/10.1007/BF01119662
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