Common Force Field Thermodynamics of Cholesterol

Four different force fields are examined for dynamic characteristics using cholesterol as a case study. The extent to which various types of internal degrees of freedom become thermodynamically relevant is evaluated by means of principal component analysis. More complex degrees of freedom (angle ben...

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Detalles Bibliográficos
Autores principales: Giangreco, Francesco, Yamamoto, Eiji, Hirano, Yoshinori, Hodoscek, Milan, Knecht, Volker, di Giosia, Matteo, Calvaresi, Matteo, Zerbetto, Francesco, Yasuoka, Kenji, Narumi, Tetsu, Yasui, Masato, Höfinger, Siegfried
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Hindawi Publishing Corporation 2013
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3835483/
https://www.ncbi.nlm.nih.gov/pubmed/24302856
http://dx.doi.org/10.1155/2013/207287
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author Giangreco, Francesco
Yamamoto, Eiji
Hirano, Yoshinori
Hodoscek, Milan
Knecht, Volker
di Giosia, Matteo
Calvaresi, Matteo
Zerbetto, Francesco
Yasuoka, Kenji
Narumi, Tetsu
Yasui, Masato
Höfinger, Siegfried
author_facet Giangreco, Francesco
Yamamoto, Eiji
Hirano, Yoshinori
Hodoscek, Milan
Knecht, Volker
di Giosia, Matteo
Calvaresi, Matteo
Zerbetto, Francesco
Yasuoka, Kenji
Narumi, Tetsu
Yasui, Masato
Höfinger, Siegfried
author_sort Giangreco, Francesco
collection PubMed
description Four different force fields are examined for dynamic characteristics using cholesterol as a case study. The extent to which various types of internal degrees of freedom become thermodynamically relevant is evaluated by means of principal component analysis. More complex degrees of freedom (angle bending, dihedral rotations) show a trend towards force field independence. Moreover, charge assignments for membrane-embedded compounds are revealed to be critical with significant impact on biological reasoning.
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spelling pubmed-38354832013-12-03 Common Force Field Thermodynamics of Cholesterol Giangreco, Francesco Yamamoto, Eiji Hirano, Yoshinori Hodoscek, Milan Knecht, Volker di Giosia, Matteo Calvaresi, Matteo Zerbetto, Francesco Yasuoka, Kenji Narumi, Tetsu Yasui, Masato Höfinger, Siegfried ScientificWorldJournal Research Article Four different force fields are examined for dynamic characteristics using cholesterol as a case study. The extent to which various types of internal degrees of freedom become thermodynamically relevant is evaluated by means of principal component analysis. More complex degrees of freedom (angle bending, dihedral rotations) show a trend towards force field independence. Moreover, charge assignments for membrane-embedded compounds are revealed to be critical with significant impact on biological reasoning. Hindawi Publishing Corporation 2013-11-05 /pmc/articles/PMC3835483/ /pubmed/24302856 http://dx.doi.org/10.1155/2013/207287 Text en Copyright © 2013 Francesco Giangreco et al. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Giangreco, Francesco
Yamamoto, Eiji
Hirano, Yoshinori
Hodoscek, Milan
Knecht, Volker
di Giosia, Matteo
Calvaresi, Matteo
Zerbetto, Francesco
Yasuoka, Kenji
Narumi, Tetsu
Yasui, Masato
Höfinger, Siegfried
Common Force Field Thermodynamics of Cholesterol
title Common Force Field Thermodynamics of Cholesterol
title_full Common Force Field Thermodynamics of Cholesterol
title_fullStr Common Force Field Thermodynamics of Cholesterol
title_full_unstemmed Common Force Field Thermodynamics of Cholesterol
title_short Common Force Field Thermodynamics of Cholesterol
title_sort common force field thermodynamics of cholesterol
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3835483/
https://www.ncbi.nlm.nih.gov/pubmed/24302856
http://dx.doi.org/10.1155/2013/207287
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