PSU Mark
Eberly College of Science Mathematics Department

Meeting Details

For more information about this meeting, contact Xiantao Li, Yuxi Zheng, 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
Abstract:
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
Date:11 / 12 / 2010
Time:03:35pm - 04:25pm