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Titolo:
Model of 1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular dynamics simulations
Autore:
Fioroni, M; Burger, K; Mark, AE; Roccatano, D;
Indirizzi:
Univ Leipzig, Inst Organ Chem, Fak Chem & Mineral, D-04103 Leipzig, Germany Univ Leipzig Leipzig Germany D-04103 & Mineral, D-04103 Leipzig, Germany Univ Groningen, Dept Biophys Chem, Groningen Biomol Sci & Biotechnol Inst,GBB, NL-9747 AG Groningen, Netherlands Univ Groningen Groningen Netherlands NL-9747 AG G Groningen, Netherlands Univ Roma La Sapienza, Dipartimento Chim, I-00185 Rome, Italy Univ Roma LaSapienza Rome Italy I-00185 mento Chim, I-00185 Rome, Italy
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 44, volume: 105, anno: 2001,
pagine: 10967 - 10975
SICI:
1520-6106(20011108)105:44<10967:MO1FMD>2.0.ZU;2-H
Fonte:
ISI
Lingua:
ENG
Soggetto:
THERMODYNAMIC PROPERTIES; FLUCTUATION FORMULAS; FREE-ENERGIES; WATER; MIXTURES; PROTEINS; PEPTIDES; SPECTROSCOPY; POTENTIALS; SEPARATION;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
48
Recensione:
Indirizzi per estratti:
Indirizzo: Fioroni, M Univ Leipzig, Inst Organ Chem, Fak Chem & Mineral, Johannisallee 29, D-04103 Leipzig, Germany Univ Leipzig Johannisallee 29 Leipzig Germany D-04103 Germany
Citazione:
M. Fioroni et al., "Model of 1,1,1,3,3,3-hexafluoro-propan-2-ol for molecular dynamics simulations", J PHYS CH B, 105(44), 2001, pp. 10967-10975

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 comparisonagainst 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 SPCwater 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.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 28/03/20 alle ore 13:32:55