Self-assembly and phase transitions in nanofibers and liposomes
EMSL Project ID
28890
Abstract
Nanoscale organic and biological materials are of increasing interest for a variety of purposes, from organic electronics to drug delivery, but their structures and self-organization patterns are not well characterized and call for a combination of state of the art experimental and theoretical descriptions. We propose to investigate computationally, using coarse grained molecular dynamics, a number of systems, ranging from lipid-peptide block copolymers to lipoplexes and liposomes that have in common their applications in nanobiotechnology (drug delivery and tissue reconstruction) but also the competition of forces that play a role in their formation and phase transitions. Experimental groups at Northwestern University synthesize and study these structures routinely, so we have a unique opportunity to work closely with them to explain the intricate features seen in experiment, such as the dependence of the transfection efficiency on the structure of the lipids in a lipoplex.Aside from performing simulations on these systems, we will develop and refine coarse-grained force fields so that their use can be more general and a wider community can benefit from this effort. We have chosen the Molecular Science Computing Facility at PNNL as the site for this project because it has already the specific software that we need for this research (the molecular dynamics software NAMD and NWChem) and the excellence of its staff support, which we experienced last year in a different project.
Project Details
Project type
Exploratory Research
Start Date
2008-02-01
End Date
2009-02-01
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Winter ND, and GC Schatz. 2010. "Coarse-Grained Molecular Dynamics Study of Permeability Enhancement in DPPC Bilayers by Incorporation of Lysolipid." Journal of Physical Chemistry B 114(15):5053-5060.