Molecular Dynamics Investigations of Lipid Langmuir Monolayers Using a Coarse-Grain Model

摘要: We present the results of molecular dynamics (MD) simulations coarse-grain 1,2-di-n-alkanoyl-sn-glycero-3-phosphocholine Langmuir monolayer systems. Two separate alkanoyl length lipids are considered. Surface pressure versus area per lipid isotherms obtained for both species and compared to experimental previous atomistic MD work. The short-tail cannot support a surface above that expected at critical micelle concentration. In contrast, long-tail is studied in metastable regime slightly negative tension. At still higher coverage, interface destabilized, leading collapse via novel mechanism which charge-neutralizing bridge zwitterionic headgroups established transport across region. Area compression also performed constant number demonstrate observed instabilities generic.