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Model parameters for simulation of physiological lipids
Coarse grain simulation of proteins in their physiological membrane environment can offer insight across timescales, but requires a comprehensive force field. Parameters are explored for multicomponent bilayers composed of unsaturated lipids DOPC and DOPE, mixed‐chain saturation POPC and POPE, and a...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067697/ https://www.ncbi.nlm.nih.gov/pubmed/26864972 http://dx.doi.org/10.1002/jcc.24324 |
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author | Hills, Ronald D. McGlinchey, Nicholas |
author_facet | Hills, Ronald D. McGlinchey, Nicholas |
author_sort | Hills, Ronald D. |
collection | PubMed |
description | Coarse grain simulation of proteins in their physiological membrane environment can offer insight across timescales, but requires a comprehensive force field. Parameters are explored for multicomponent bilayers composed of unsaturated lipids DOPC and DOPE, mixed‐chain saturation POPC and POPE, and anionic lipids found in bacteria: POPG and cardiolipin. A nonbond representation obtained from multiscale force matching is adapted for these lipids and combined with an improved bonding description of cholesterol. Equilibrating the area per lipid yields robust bilayer simulations and properties for common lipid mixtures with the exception of pure DOPE, which has a known tendency to form nonlamellar phase. The models maintain consistency with an existing lipid–protein interaction model, making the force field of general utility for studying membrane proteins in physiologically representative bilayers. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. |
format | Online Article Text |
id | pubmed-5067697 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-50676972016-11-01 Model parameters for simulation of physiological lipids Hills, Ronald D. McGlinchey, Nicholas J Comput Chem Full Papers Coarse grain simulation of proteins in their physiological membrane environment can offer insight across timescales, but requires a comprehensive force field. Parameters are explored for multicomponent bilayers composed of unsaturated lipids DOPC and DOPE, mixed‐chain saturation POPC and POPE, and anionic lipids found in bacteria: POPG and cardiolipin. A nonbond representation obtained from multiscale force matching is adapted for these lipids and combined with an improved bonding description of cholesterol. Equilibrating the area per lipid yields robust bilayer simulations and properties for common lipid mixtures with the exception of pure DOPE, which has a known tendency to form nonlamellar phase. The models maintain consistency with an existing lipid–protein interaction model, making the force field of general utility for studying membrane proteins in physiologically representative bilayers. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. John Wiley and Sons Inc. 2016-02-11 2016-05-05 /pmc/articles/PMC5067697/ /pubmed/26864972 http://dx.doi.org/10.1002/jcc.24324 Text en © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs (http://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made. |
spellingShingle | Full Papers Hills, Ronald D. McGlinchey, Nicholas Model parameters for simulation of physiological lipids |
title | Model parameters for simulation of physiological lipids |
title_full | Model parameters for simulation of physiological lipids |
title_fullStr | Model parameters for simulation of physiological lipids |
title_full_unstemmed | Model parameters for simulation of physiological lipids |
title_short | Model parameters for simulation of physiological lipids |
title_sort | model parameters for simulation of physiological lipids |
topic | Full Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5067697/ https://www.ncbi.nlm.nih.gov/pubmed/26864972 http://dx.doi.org/10.1002/jcc.24324 |
work_keys_str_mv | AT hillsronaldd modelparametersforsimulationofphysiologicallipids AT mcglincheynicholas modelparametersforsimulationofphysiologicallipids |