Molecular dynamics simulation of POPC at low hydration near the liquid crystal phase transition.
We report results of a preliminary molecular dynamics study of a 1-palmitoyl-2-oleoylphosphatidylcholine (POPC) bilayer at low hydration (5% in weight). Our results suggest a gel phase structure where the oleic chain is bent recalling the crystalline oleic acid structure. We have also found a discontinuity in the volume/temperature curve which might be related to the gel to liquid crystal phase transition in POPC.
Ceccarelli
M
M
Centre Européen de Calcul Atomique et Moleculaire (CECAM), Ecole Normale Superieure de Lyon, France.
Marchi
M
M
D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry; D003460:Crystallization; D005782:Gels; D008051:Lipid Bilayers / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010713:Phosphatidylcholines / Q000737:chemistry*; D055672:Static Electricity; D013696:Temperature
D005782:Gels; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D015060:1,2-Dipalmitoylphosphatidylcholine; C028694:1-palmitoyl-2-oleoylphosphatidylcholine