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Structure of POPC Lipid Bilayers in OPLS3e Force Field

[Image: see text] It is crucial for molecular dynamics simulations of biomembranes that the force field parameters give a realistic model of the membrane behavior. In this study, we examined the OPLS3e force field for the carbon–hydrogen order parameters S(CH) of POPC (1-palmitoyl-2-oleoylphosphatid...

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Autores principales: Kurki, Milla, Poso, Antti, Bartos, Piia, Miettinen, Markus S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9795559/
https://www.ncbi.nlm.nih.gov/pubmed/36044537
http://dx.doi.org/10.1021/acs.jcim.2c00395
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author Kurki, Milla
Poso, Antti
Bartos, Piia
Miettinen, Markus S.
author_facet Kurki, Milla
Poso, Antti
Bartos, Piia
Miettinen, Markus S.
author_sort Kurki, Milla
collection PubMed
description [Image: see text] It is crucial for molecular dynamics simulations of biomembranes that the force field parameters give a realistic model of the membrane behavior. In this study, we examined the OPLS3e force field for the carbon–hydrogen order parameters S(CH) of POPC (1-palmitoyl-2-oleoylphosphatidylcholine) lipid bilayers at varying hydration conditions and ion concentrations. The results show that OPLS3e behaves similarly to the CHARMM36 force field and relatively accurately follows the experimentally measured S(CH) for the lipid headgroup, the glycerol backbone, and the acyl tails. Thus, OPLS3e is a good choice for POPC bilayer simulations under many biologically relevant conditions. The exception are systems with an abundancy of ions, as similarly to most other force fields OPLS3e strongly overestimates the membrane-binding of cations, especially Ca(2+). This leads to undesirable positive charge of the membrane surface and drastically lowers the concentration of Ca(2+) in the surrounding solvent, which might cause issues in systems sensitive to correct charge distribution profiles across the membrane.
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spelling pubmed-97955592022-12-29 Structure of POPC Lipid Bilayers in OPLS3e Force Field Kurki, Milla Poso, Antti Bartos, Piia Miettinen, Markus S. J Chem Inf Model [Image: see text] It is crucial for molecular dynamics simulations of biomembranes that the force field parameters give a realistic model of the membrane behavior. In this study, we examined the OPLS3e force field for the carbon–hydrogen order parameters S(CH) of POPC (1-palmitoyl-2-oleoylphosphatidylcholine) lipid bilayers at varying hydration conditions and ion concentrations. The results show that OPLS3e behaves similarly to the CHARMM36 force field and relatively accurately follows the experimentally measured S(CH) for the lipid headgroup, the glycerol backbone, and the acyl tails. Thus, OPLS3e is a good choice for POPC bilayer simulations under many biologically relevant conditions. The exception are systems with an abundancy of ions, as similarly to most other force fields OPLS3e strongly overestimates the membrane-binding of cations, especially Ca(2+). This leads to undesirable positive charge of the membrane surface and drastically lowers the concentration of Ca(2+) in the surrounding solvent, which might cause issues in systems sensitive to correct charge distribution profiles across the membrane. American Chemical Society 2022-08-31 2022-12-26 /pmc/articles/PMC9795559/ /pubmed/36044537 http://dx.doi.org/10.1021/acs.jcim.2c00395 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Kurki, Milla
Poso, Antti
Bartos, Piia
Miettinen, Markus S.
Structure of POPC Lipid Bilayers in OPLS3e Force Field
title Structure of POPC Lipid Bilayers in OPLS3e Force Field
title_full Structure of POPC Lipid Bilayers in OPLS3e Force Field
title_fullStr Structure of POPC Lipid Bilayers in OPLS3e Force Field
title_full_unstemmed Structure of POPC Lipid Bilayers in OPLS3e Force Field
title_short Structure of POPC Lipid Bilayers in OPLS3e Force Field
title_sort structure of popc lipid bilayers in opls3e force field
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9795559/
https://www.ncbi.nlm.nih.gov/pubmed/36044537
http://dx.doi.org/10.1021/acs.jcim.2c00395
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