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Re: WSN: free energy calculation
From: feng@london.ks.uiuc.edu <Feng Zhou>
Subject: Re: WSN: free energy calculation
> I would like some references which calculate or measure the free
> energy change (DG) in transfering an alanine or glycine from water to a
> nonpolar solvent and the free energy change for the transfer of a valine
> from the same nonpolar solvent to water, all this to have an idea (quite
> approximated) about the ratio between the DG of a hydrogen bond and the
> DG of a hidrophobic interaction.
I don't know exactly the refe you are looking for, but I think you
probably can find them in the review articles for FEP applications. The
thermaldynamic integration method allows one to decompose the free energy
contributions into different components. Here are some reviews you
might be interested:
J. Am Chem Soc. P.A. Kollman and K.M. Merz., 1990, 23, 246--252
Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 431--492
Angew Chem Int. Ed. Engl., 1990, 29, 992--1023
Hope this helps.
---
Feng Zhou
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