title: Validating lipid force fields against experimental data: Progress, challenges and perspectives.
abstract: Biological membranes display a great diversity in lipid composition and lateral structure that is crucial in a variety of cellular functions. Simulations of membranes have contributed significantly to the understanding of the properties, functions and behaviour of membranes and membrane-protein assemblies. This success relies on the ability of the force field used to describe lipid-lipid and lipid-environment interactions accurately, reproducibly and realistically. In this review, we present some recent progress in lipid force-field development and validation strategies. In particular, we highlight how a range of properties obtained from various experimental techniques on lipid bilayers and membranes, can be used to assess the quality of a force field. We discuss the limitations and assumptions that are inherent to both computational and experimental approaches and how these can influence the comparison between simulations and experimental data. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.
authors: School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane QLD 4072, Australia. Electronic address: d.poger@uq.edu.au.
authors: David
authors: D
authors: Poger
authors: School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane QLD 4072, Australia.
authors: Bertrand
authors: B
authors: Caron
authors: School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane QLD 4072, Australia; Institute for Molecular Bioscience, The University of Queensland, Brisbane QLD 4072, Australia. Electronic address: a.e.mark@uq.edu.au.
authors: Alan E
authors: AE
authors: Mark
mesh_terms: D002462:Cell Membrane / Q000737:chemistry* / Q000648:ultrastructure*; D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry*; D008560:Membrane Fluidity; D008956:Models, Chemical; D008958:Models, Molecular; D013314:Stress, Mechanical
chemical_list: D008051:Lipid Bilayers
keywords: Experimental model; Force field; Lipid bilayer; Liquid-crystalline phase; Model validation; Molecular simulation