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
Descripción
Sumario: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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