Model of 1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular dynamics simulations

Fioroni, M., Burger, K., Mark, A. E. and Roccatano, D. (2001) Model of 1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular dynamics simulations. Journal of Physical Chemistry B, 105 44: 10967-10975. doi:10.1021/jp012476q


Author Fioroni, M.
Burger, K.
Mark, A. E.
Roccatano, D.
Title Model of 1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular dynamics simulations
Journal name Journal of Physical Chemistry B
ISSN 1089-5647
Publication date 2001-01-01
Sub-type Article (original research)
DOI 10.1021/jp012476q
Volume 105
Issue 44
Start page 10967
End page 10975
Total pages 9
Place of publication Washington
Publisher Amer Chemical Soc
Language eng
Abstract An all-atom model of 1,1,1,3,3,3-hexafluoro-propan-2-ol (HFIP) for use in molecular dynamics simulation studies is proposed. The model was parametrized by fitting to the experimental density, pressure, and enthalpy of vaporization of the pure liquid at 298 K. The model was then tested by comparison against other experimental thermodynamic and kinetic properties of the pure liquid. Mixtures with SPC water were also investigated. Overall, reasonable agreement with the available experimental data for the neat liquid and for mixtures with SPC water was found. A tendency for HFIP to cluster in SPC water was observed in qualitative agreement with experimental observations. The effect of HFIP on the secondary structure of peptides was also studied. Two simulations of the peptide Melittin, in pure water and in 30% v/v HFIP, demonstrate the helix stabilizing effect of HFIP.
Keyword Chemistry, Physical
Thermodynamic Properties
Fluctuation Formulas
Free-energies
Water
Mixtures
Proteins
Peptides
Spectroscopy
Potentials
Separation
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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Created: Thu, 20 Sep 2007, 02:01:15 EST