Molecular dynamics study of the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase: an effect of the potential force fields on the membrane structure

✍ Scribed by Wataru Shinoda; Susumu Okazaki

• Publisher: Elsevier Science
• Year: 2001
• Tongue: English
• Weight: 633 KB
• Volume: 90
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/s0167-7322(01)00111-8

✦ Synopsis

In order to obtain a better description for the membrane area of a lipid bilayer, the potential parameter set OPLS, modified with respect to the interaction for the alkyl chain, was adopted for the present molecular dynamics simulation. A long-time and large-scale calculation based upon this modified potential presented a remarkable improvement of the membrane area for the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase, showing a good agreement with experiment.