Abstract
We performed a replica-exchange molecular dynamics (REMD) simulation of a lipid bilayer system in order to study sol-gel phase transitions. The REMD method allows one to enhance conformational sampling efficiency and to study the system in a wide temperature range at once. We used a coarse-grained model MARTINI. The results show a large jump in internal energy and thickness of the bilayer around 295 K, which suggests a sol-gel phase transition. The bilayer seems to have two states in the gel state. One is a tilted gel state and the other is an untilted gel state. A previous work with MARTINI force field reported only the untitled gel state. This indicates that conformational sampling efficiency is crucial even with a coarse-grained model, which has smoother energy landscapes and reaches longer time scales than atomistic models.
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