For more information about this meeting, contact Xiantao Li, Kris Jenssen, Jinchao Xu.
|Title:||Systematic coarse-graining of a chemically specific solvent-free lipid membrane|
|Seminar:||Computational and Applied Mathematics Colloquium|
|Speaker:||Markus Deserno, Carnegie Mellon|
|I will introduce a systematically coarse-grained solvent-free model
for a POPC lipid bilayer. Bonded and non-bonded interactions, together
with an effective cohesion mimicking the hydrophobic effect, were
systematically tuned by matching the structural and mechanical
properties from experiments and all-atom bilayer simulations, such as
saturated area per lipid, radial distribution functions, density and
pressure profile across the bilayer, P2-order, etc. Starting from a
random dispersion, the CG lipids self-assemble into a bilayer whose
bending and stretching modulus and line tension are consistent with
experiments and all-atom simulations. Upon cooling it freezes into a
gel phase. When creating DPPC and DOPC by merely "exchanging tails",
one arrives at a good value for their area per lipid without any
re-parametrization. Such a model is especially useful for studies of
mesoscopic membrane phenomena which nevertheless require a fair
description of chemical specificity.
 Zun-Jing Wang and Markus Deserno, J. Phys. Chem. B _114_, 11207 (2010).
 Zun-Jing Wang and Markus Deserno, New J. of Phys. _12_, 095004 (2010).|
Room Reservation Information
|Date:||11 / 12 / 2010|
|Time:||03:35pm - 04:25pm|