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 |
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| Seminar: | Computational and Applied Mathematics Colloquium |
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| Speaker: | Markus Deserno, Carnegie Mellon |
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| Abstract: |
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| 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.
Rreferences:
[1] Zun-Jing Wang and Markus Deserno, J. Phys. Chem. B _114_, 11207 (2010).
[2] Zun-Jing Wang and Markus Deserno, New J. of Phys. _12_, 095004 (2010). |
Room Reservation Information
| Room Number: | MB106 |
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| Date: | 11 / 12 / 2010 |
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| Time: | 03:35pm - 04:25pm |
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