Toward quantitative coarse-grained models of lipids with fluids density functional theory

Laura J.Douglas Frink, Amalie L. Frischknecht, Michael A. Heroux, Michael L. Parks, Andrew G. Salinger

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

We describe methods to determine optimal coarse-grained models of lipid bilayers for use in fluids density functional theory (fluids-DFT) calculations. Both coarse-grained lipid architecture and optimal parametrizations of the models based on experimental measures are discussed in the context of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers in water. The calculations are based on a combination of the modified-iSAFT theory for bonded systems and an accurate fundamental measures theory (FMT) for hard sphere reference fluids. We furthermore discuss a novel approach for pressure control in the fluids-DFT calculations that facilitates both partitioning studies and zero tension control for the bilayer studies. A detailed discussion of the numerical implementations for both solvers and pressure control capabilities are provided. We show that it is possible to develop a coarse-grained lipid bilayer model that is consistent with experimental properties (thickness and area per lipid) of DPPC provided that the coarse-graining is not too extreme. As a final test of the model, we find that the predicted area compressibility moduli and lateral pressure profiles of the optimized models are in reasonable agreement with prior results.

Original languageEnglish
Pages (from-to)1393-1408
Number of pages16
JournalJournal of Chemical Theory and Computation
Volume8
Issue number4
DOIs
StatePublished - Apr 10 2012
Externally publishedYes

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