(223am) The Analysis of Temperature-Dependent Structural Properties of Mixed-Dispersed Model of 50 Percent Dipalmitoyl Phosphatidyl Choline and 50 Percent Lysolipid Using Molecular Dynamics Simulations
- Conference: AIChE Annual Meeting
- Year: 2014
- Proceeding: 2014 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Monday, November 17, 2014 - 6:00pm-8:00pm
Drug delivery and its release depend greatly on the ability to control the permeability of the vesicle encapsulating the drug. Liposomes, which are spherical nanoparticles composed of one or more phospholipid bilayers, have emerged as a promising delivery system for potent chemotherapeutics. It is well known that the permeability of drug through lipid bilayers exhibits a maximum as the lipid bilayer undergoes the transition from gel to liquid-crystalline phase, which has been studied intensively in order to control the permeability. One of the ways for the controlled drug release is an addition of the lysolipid, which affects the transition properties such as temperature.
The study runs fully atomistic molecular dynamics (MD) simulation with flat liposome mixed-dispersed model. It is comprised of 50 percent DiPalmitoyl Phosphatidyl Choline (DPPC) and 50 percent lysolipids of MonoPalmitoyl Phoshatidyl Choline (MPPC). The changes in structure of mixed-dispersed model of DPPC and MPPC with the varying temperature are investigated. To do so, structural properties including the density profile, the interfacial tension, the area per lipid, and the free volume fraction are obtained.