Common Force Field Thermodynamics of Cholesterol

الملخص EN

Four different force fields are examined for dynamiccharacteristics using cholesterol as a case study.

Theextent to which various types of internal degreesof freedom become thermodynamically relevant isevaluated by means of principal component analysis.

More complex degrees of freedom (angle bending,dihedral rotations) show a trend towards forcefield independence.

Moreover, charge assignmentsfor membrane-embedded compounds are revealed to be critical with significant impact on biological reasoning.