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MD of solvation (fwd)
Sender: longshot@chem.duke.edu (Brad Isbister)
Subject: WSN: MD of solvation
Hydrophiles:
I would like to use Molecular Dynamics simulations of solvation to get a
microscopic understanding of some thermodynamic data which has been collected
by other members of my advisor's research group.
I have used Sybyl extensively, but find that it is unable to solvate the
carbohydrates I'm interested in(This may be a computer problem). I am
looking at Amber, but was wondering if anyone had some suggestions or
references. asre there other programs I should look into? How about
parameter sets?
I'm using some of the articles from the November issue of Chemical Reviews
as a starting point (One on Amber and another on H-bond rearrangement
dynamics.) I am less interested in a quantitative result than some
qualitative model. Anyone?
Thanks for any help you can provide,
Brad
Brad Isbister longshot@canada.chem.duke.edu
Duke University P.M. Gross Chemistry Laboratory
Durham, NC 27705 (919)-660-1584
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