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.

F. Giangreco, E. Yamamoto, Y. Hirano, M. Hodoscek, V. Knecht, M. di Giosia, et al. (2013). Common force field thermodynamics of cholesterol. THE SCIENTIFIC WORLD JOURNAL, /, /-/ [10.1155/2013/207287].

Common force field thermodynamics of cholesterol

DI GIOSIA, MATTEO;CALVARESI, MATTEO;ZERBETTO, FRANCESCO;HOEFINGER, SIEGFRIED
2013

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.
2013
F. Giangreco, E. Yamamoto, Y. Hirano, M. Hodoscek, V. Knecht, M. di Giosia, et al. (2013). Common force field thermodynamics of cholesterol. THE SCIENTIFIC WORLD JOURNAL, /, /-/ [10.1155/2013/207287].
F. Giangreco; E. Yamamoto; Y. Hirano; M. Hodoscek; V. Knecht; M. di Giosia; M. Calvaresi; F. Zerbetto; K. Yasuoka; T. Narumi; M. Yasui; S. Höfinger...espandi
File in questo prodotto:
Eventuali allegati, non sono esposti

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/231689
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 2
  • ???jsp.display-item.citation.isi??? 3
social impact