Effect of the choice of the pressure coupling method on the spontaneous aggregation of DPPC molecules

Abstract

The self-assembly of DPPC molecules starting from a random, solution-like configuration in the presence of water molecules is described in the present MD simulation study. Simulations were performed with either anisotropic or isotropic pressure coupling. Use of anisotropic pressure coupling led to the formation of a bilayer/bilayerlike aggregate; the features of the bilayer are in agreement with those reported from earlier simulation and experimental studies. In contrast, simulating the same system with isotropic pressure coupling led to the formation of a cylindrical micelle/lamellar structure with a large water hole. The formation of micelles seems unrealistic since diacylphosphatidylcholines having hydrocarbon tails with nine or more carbon atoms have been shown to form only bilayers. Simulations were also performed with preformed bilayerlike configurations with either anisotropic or isotropic pressure coupling. The bilayer characteristics deduced from simulations using anisotropic pressure coupling are in better agreement with those reported from earlier experimental and simulation studies. Thus, the choice of the pressure coupling method has a significant effect on the spontaneous aggregation of DPPC molecules but makes relatively lesser effect if the bilayer has formed already.