Common force field thermodynamics of cholesterol
Document Type
Article
Publication Date
1-1-2013
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 Francesco Giangreco et al.
Publication Title
The Scientific World Journal
Recommended Citation
Giangreco, F.,
Yamamoto, E.,
Hirano, Y.,
Hodoscek, M.,
Knecht, V.,
Di Giosia, M.,
Calvaresi, M.,
Zerbetto, F.,
Yasuoka, K.,
Narumi, T.,
Yasui, M.,
&
Höfinger, S.
(2013).
Common force field thermodynamics of cholesterol.
The Scientific World Journal,
2013.
http://doi.org/10.1155/2013/207287
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/12684