Re: trifluoroethanol (TFE) solvent

From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Wed Sep 10 2008 - 09:41:44 CDT

Dear Roman,

I performed a few simulations of a phosphorylated alpha-helical
peptide using different concentrations of TFE (If I recall well, from
0 to 30% vol/vol). Interestingly, I found that the parameters provided
with the CHARMM force field always overestimated the helical content,
even at low concentrations (i.e., 10% TFE). My conclusion was that TFE
parameters were good in terms of qualitatively increase the secondary
structure content in a "crude" way, and unfortunately weren't good
enough to reproduce the observed experimental secondary structure
content at different concentrations of TFE.

I hope this information will be useful to you.

Cheers,
Michel

On Wed, Sep 10, 2008 at 2:30 AM, Roman Petrenko <rpetrenko_at_gmail.com> wrote:
> Dear namd community,
> does anyone have topology file for TFE (trifluoroethanol) solvent?
>
> --
> Roman Petrenko.
> Physics Department
> University of Cincinnati
>
>

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