I. Zubrzycki, Yan Xu, M. Madrid
Feb 2, 2000
Citations
1
Influential Citations
45
Citations
Journal
Journal of Chemical Physics
Abstract
Molecular dynamics (MD) simulations were performed to investigate the structure of a fully hydrated 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) bilayer in liquid-crystalline (fluid) phase at 30 °C. The bilayer consists of 200 DMPC lipid molecules with nw=27.4 water molecules per lipid. The membrane was built with reference to the coordinates of a previously published 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) membrane patch. A four-step dynamic procedure (110 ps) with Berendsen pressure rescaling (P=0 and 1 bar), applied in all three directions, was used to rapidly prepare the bilayer. This system was then subjected to two separate constant pressure and temperature simulations at 1 bar and 30 °C for ∼380 ps, using the Nose–Hoover NPT method with periodical boundaries and Berendsen temperature and pressure rescaling method, respectively. The resultant bilayer has an area per lipid of 59.2 A2 and a head-to-head thickness (DHH) of 36.3 A. These values are in good agreement with the x-ray ...