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.