Model of 1,1,1,3,3,3-Hexafluoro-propan-2-ol for Molecular Dynamics Simulations
Marco Fioroni,* Klaus Burger, Alan E. Mark, and Danilo Roccatano*

FULL TEXT

Fakult?t f?r Chemie und Mineralogie, Institut f?r Organische Chemie, University of Leipzig, Johannisallee 29, 04103 Leipzig, Germany, Groningen
Biomolecular Sciences and Biotechnology Institute (GBB), Department of Biophysical Chemistry, University of Groningen, Nijenborgh 4, 9747 AG
Groningen, The Netherlands, and Dipartimento di Chimica, Universit? di Roma "La Sapienza", P.le Aldo Moro 5, 00185 Roma, Italy

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.