Conference
Molecular orbital computations on lipids: modular numbering
Abstract
Ab initio molecular orbital calculations have been carried out on selected phospholipids models to explore their structural properties. A modular numbering of constituent molecular components has been employed to effectively model all MDCA-predicted conformers. This system defines a phospholipid into five fragments consisting of the glycerol, the phosphate group (for phospholipids) and three substituents (X-group and two fatty acid chains). …
Authors
Law JMS; Koo JCP; Setiadi DH; Chass GA; Viskolcz B; Csizmadia IG
Volume
666
Pagination
pp. 445-449
Publisher
Elsevier
Publication Date
December 2003
DOI
10.1016/j.theochem.2003.08.053
Conference proceedings
Computational and Theoretical Chemistry
ISSN
2210-271X