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Born-Oppenheimer molecular dynamics in combination with density functional theory is used by Tzonka Mineva and colleagues on page 631 to study the order-disorder transitions of dilauroyl phosphatidylcholine (DLPC) isomers at different temperatures. Such transitions involve several interchanges between conformers in the glycero-ester backbone and alkyl chains. This dynamical behavior is related to molecular structural transformations like interatomic distance fluctuations with temperature. The molecular order-disorder process, quantified by the distance-fluctuation criterion, DB, is characterized by the two transitions indicated in the figure.