title: Common force field thermodynamics of cholesterol.
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.
authors.affiliation: Dipartimento di Chimica "G. Ciamician", Università di Bologna, Via F. Selmi 2, 40126 Bologna, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Giangreco
authors.forename: Eiji
authors.initials: E
authors.lastname: Yamamoto
authors.forename: Yoshinori
authors.initials: Y
authors.lastname: Hirano
authors.forename: Milan
authors.initials: M
authors.lastname: Hodoscek
authors.forename: Volker
authors.initials: V
authors.lastname: Knecht
authors.forename: Matteo
authors.initials: M
authors.lastname: di Giosia
authors.forename: Matteo
authors.initials: M
authors.lastname: Calvaresi
authors.forename: Francesco
authors.initials: F
authors.lastname: Zerbetto
authors.forename: Kenji
authors.initials: K
authors.lastname: Yasuoka
authors.forename: Tetsu
authors.initials: T
authors.lastname: Narumi
authors.forename: Masato
authors.initials: M
authors.lastname: Yasui
authors.forename: Siegfried
authors.initials: S
authors.lastname: Höfinger
mesh_terms: D002462:Cell Membrane / Q000737:chemistry; D002784:Cholesterol / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D025341:Principal Component Analysis; D013816:Thermodynamics
chemical_list: D002784:Cholesterol