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Daniele Bonnetdelpon - One of the best experts on this subject based on the ideXlab platform.

Jeanpierre Begue - One of the best experts on this subject based on the ideXlab platform.

J T Gerig - One of the best experts on this subject based on the ideXlab platform.

  • examination of interactions of Hexafluoro 2 Propanol with trp cage in Hexafluoro 2 Propanol water by md simulations and intermolecular nuclear overhauser effects
    Journal of Physical Chemistry B, 2020
    Co-Authors: J T Gerig
    Abstract:

    All-atom molecular dynamic simulations of the peptide Trp-cage in 30% Hexafluoro-2-Propanol– water (V/V) at 278 K have been carried out with the goal of exploring peptide hydrogen-solvent fluorine ...

  • interactions of Hexafluoro 2 Propanol with the trp cage peptide
    Biochemistry, 2006
    Co-Authors: Chiradip Chatterjee, J T Gerig
    Abstract:

    Fluoro alcohols present in aqueous solutions can alter the dominant conformations of peptides and proteins. The origins of these effects likely are related to the details of solute−fluoro alcohol interactions. Preferential interaction of the fluoro alcohol component of a fluoro alcohol−water mixture with peptide solutes has been demonstrated by several experimental approaches. In the present work, we have used 1H{19F} intermolecular NOE experiments to examine interactions of Hexafluoro-2-Propanol in a 30% fluoro alcohol−50 mM phosphate buffer solvent mixture with the “Trp-cage” peptide (NLY IQW LKD GGP SSG RPP PS). The results show that the peptide is selectively solvated by Hexafluoro-2-Propanol to the extent that the fluoro alcohol concentration near the peptide may be 3 to 4 times higher than the nominal concentration of fluoro alcohol in the bulk sample. The observed NOEs indicate that peptide−fluoro alcohol interactions persist for times of the order of 1 ns at 5 °C. As the sample temperature is incr...

  • structure and solvation of melittin in 1 1 1 3 3 3 Hexafluoro 2 Propanol water
    Biophysical Journal, 2004
    Co-Authors: J T Gerig
    Abstract:

    Fluorinated alcohols can induce peptides and proteins to take up helical conformations. Nuclear Overhauser effect (NOE) spectroscopy experiments and analysis of CαH proton chemical shifts show that the conformation of melittin in 35% Hexafluoro-2-Propanol/water is α-helical from residues Ile-2 to Val-8 and from Leu-13 to Gln-25. As has been found in other solvent systems, the two helical regions are not colinear; the interhelix angle (73 ± 15°) in 35% 1,1,1,3,3,3-Hexafluoro-2-Propanol/water is smaller than the angle found in other fluoroalcohol-water mixtures or in the crystal. Intermolecular 1H{19F} and 1H{1H} nuclear Overhauser effects were used to explore interaction of solvent components with melittin dissolved in this solvent mixture. The NOEs observed indicate that fluoroalcohol and water molecules are both tightly bound to the peptide in the vicinity of the interhelix bend. For the remainder of the molecule, solute-solvent NOEs are consistent with preferential solvation of the peptide by the fluoroalcohol component of the solvent mixture.

Jin Qu - One of the best experts on this subject based on the ideXlab platform.

Zoon Ha Ryu - One of the best experts on this subject based on the ideXlab platform.

  • Communication Additional Solvent Ionizing Power Values for Binary Water- 1,1,1,3,3,3-Hexafluoro-2-Propanol Solvents
    2015
    Co-Authors: Dennis N. Kevill, Zoon Ha Ryu
    Abstract:

    Abstract: Determinations of the specific rates of solvolysis of 1-adamantyl bromide and 1-adamantyl iodide in 1,1,1,3,3,3-Hexafluoro-2-Propanol-water mixtures, in conjunction with earlier reported values in 80 % ethanol, have led to additional YBr and YI solvent ionizing power values. These new values will be especially important in avoiding multicollinearity when the extended Grunwald-Winstein equation (extended by addition of a term involving solvent nucleophilicity) is used to correlate solvent-induced changes in the specific rates of solvolyses involving a bromide or iodide ion leaving group

  • additional solvent ionizing power values for binary water 1 1 1 3 3 3 Hexafluoro 2 Propanol solvents
    International Journal of Molecular Sciences, 2006
    Co-Authors: Dennis N. Kevill, Zoon Ha Ryu
    Abstract:

    Determinations of the specific rates of solvolysis of 1-adamantyl bromide and 1-adamantyl iodide in 1,1,1,3,3,3-Hexafluoro-2-Propanol-water mixtures, in conjunction withearlier reported values in 80% ethanol, have led to additional YBr and YI solvent ionizingpower values. These new values will be especially important in avoiding multicollinearitywhen the extended Grunwald-Winstein equation (extended by addition of a term involvingsolvent nucleophilicity) is used to correlate solvent-induced changes in the specific rates ofsolvolyses involving a bromide or iodide ion leaving group.