Systematic implicit solvent coarse-graining of bilayer membranes: lipid and phase transferability of the force field

Details Systematic implicit solvent coarse-graining of bilayer membranes: lipid and phase transferability of the force field Systematic implicit solvent coarse-graining of bilayer membranes: lipid and phase transferability of the force field

Sep 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010njph...12i5004w&link_type=abstract

New Journal of Physics, Volume 12, Issue 9, pp. 095004 (2010).

Physics

1

Scientific paper

We study the lipid and phase transferability of our recently developed systematically coarse-grained solvent-free membrane model. The force field was explicitly parameterized to describe a fluid 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer at 310 K with correct structure and area per lipid, while gaining at least three orders of magnitude in computational efficiency (see Wang and Deserno 2010 J. Phys. Chem. B 114 11207-20). Here, we show that exchanging CG tails, without any subsequent re-parameterization, creates reliable models of 1,2-dioleoylphosphatidylcholine (DOPC) and 1,2-dipalmitoylphosphatidylcholine (DPPC) lipids in terms of structure and area per lipid. Furthermore, all CG lipids undergo a liquid-gel transition upon cooling, with characteristics like those observed in experiments and all-atom simulations during phase transformation. These studies suggest a promising transferability of our force field parameters to different lipid species and thermodynamic state points, properties that are a prerequisite for even more complex systems, such as mixtures.

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