Common force field thermodynamics of cholesterol

Francesco Giangreco; Eiji Yamamoto; Yoshinori Hirano; Milan Hodoscek; Volker Knecht; Matteo Di Giosia; Matteo Calvaresi; Francesco Zerbetto; Kenji Yasuoka; Tetsu Narumi; Masato Yasui; Siegfried Höfinger

doi:10.1155/2013/207287

Common force field thermodynamics of cholesterol

Francesco Giangreco, Eiji Yamamoto, Yoshinori Hirano, Milan Hodoscek, Volker Knecht, Matteo Di Giosia, Matteo Calvaresi, Francesco Zerbetto, Kenji Yasuoka, Tetsu Narumi, Masato Yasui, Siegfried Höfinger

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

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.

Original language	English
Article number	207287
Journal	The Scientific World Journal
Volume	2013
DOIs	https://doi.org/10.1155/2013/207287
Publication status	Published - 2013

ASJC Scopus subject areas

Biochemistry, Genetics and Molecular Biology(all)
Environmental Science(all)

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author = "Francesco Giangreco and Eiji Yamamoto and Yoshinori Hirano and Milan Hodoscek and Volker Knecht and {Di Giosia}, Matteo and Matteo Calvaresi and Francesco Zerbetto and Kenji Yasuoka and Tetsu Narumi and Masato Yasui and Siegfried H{\"o}finger",

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AU - Giangreco, Francesco

AU - Yamamoto, Eiji

AU - Hirano, Yoshinori

AU - Hodoscek, Milan

AU - Knecht, Volker

AU - Di Giosia, Matteo

AU - Calvaresi, Matteo

AU - Zerbetto, Francesco

AU - Yasuoka, Kenji

AU - Narumi, Tetsu

AU - Yasui, Masato

AU - Höfinger, Siegfried

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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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JO - The Scientific World Journal

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Common force field thermodynamics of cholesterol

Abstract

ASJC Scopus subject areas

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