Validating lipid force fields against experimental data: progress, challenges and perspectives.

Poger, David, Caron, Bertrand and Mark, Alan E. (2016) Validating lipid force fields against experimental data: progress, challenges and perspectives.. Biochimica et Biophysica Acta, 1858 7: 1556-1565. doi:10.1016/j.bbamem.2016.01.029


Author Poger, David
Caron, Bertrand
Mark, Alan E.
Title Validating lipid force fields against experimental data: progress, challenges and perspectives.
Journal name Biochimica et Biophysica Acta   Check publisher's open access policy
ISSN 0006-3002
Publication date 2016-02-03
Sub-type Article (original research)
DOI 10.1016/j.bbamem.2016.01.029
Volume 1858
Issue 7
Start page 1556
End page 1565
Total pages 34
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Collection year 2017
Language eng
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.
Keyword Experimental model
Force field
Lipid bilayer
Liquid-crystalline phase
Model validation
Molecular simulation
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: HERDC Pre-Audit
School of Chemistry and Molecular Biosciences
Institute for Molecular Bioscience - Publications
 
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Created: Fri, 12 Feb 2016, 14:28:50 EST by Mrs Louise Nimwegen on behalf of School of Chemistry & Molecular Biosciences