Common force field thermodynamics of cholesterol

ScientificWorldJournal. 2013 Nov 5:2013:207287. doi: 10.1155/2013/207287. eCollection 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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cell Membrane / chemistry
  • Cholesterol / chemistry*
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Principal Component Analysis
  • Thermodynamics*

Substances

  • Cholesterol