From: David A. Case <>
Date: Fri, 11 Mar 2005 11:02:40 -0800

On Wed, Mar 09, 2005, Priti Hansia wrote:
> I want to follow the femtosecond dynamics of macromolecular hydration by
> MD simulation. Experimentally, a femtosecond excitation is given to the
> solute which creates a dipole. This dipole gives rise to an instantaneous
> electric field on the solvent molecules. The interaction of solvent
> permanent dipoles with the electric field is studied to get the solvation
> time correlation function. This has been studied experimentally on
> proteins which has a TRP residue on its surface. This residue is excited
> with a femtosecond excitation in the experiment.
> Now, if I want to follow this with MD simulation, how do I excite or
> perturb the TRP residue ? Has anybody done this kind of studies ? Please
> help.

You could look at this paper:

%A R.C. Walker
%A M.M. deSouza
%A I.P. Mercer
%A I.R. Gould
%A D.R. Klug
%T Large and Fast Relaxations inside a Protein: Calculation and Measurement of
Reorganization Energies in Alcohol Dehydrogenase
%J J. Phys. Chem. B
%V 106
%P 11658-11665
%D 2002

There are probably others I don't know about, but this might help you get

....good luck..dac

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Received on Fri Mar 11 2005 - 19:53:02 PST
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