Dear Rex,
Not withstanding Fred's reply just to also mention that in our study:-
G.M. Bradbrook, T. Gleichmann, S.J. Harrop, J. Habash, J. Raftery,
A.J. Kalb (Gilboa), J. Yariv, I H Hillier and J.R. Helliwell “X–ray
and molecular dynamics studies of concanavalin A glucoside and
mannoside complexes: Relating structure to thermodynamics of binding”
(1998) Faraday Transactions 94(11), 1603–1611.
we found it important to undertake MD, from the starting crystal
structures, to get reasonable cross-checks against the available
calorimetry data.
Greetings,
John
Professor John R Helliwell DSc
On Wed, Oct 13, 2010 at 12:43 PM, Rex Palmer <[log in to unmask]> wrote:
> Can anyone reccomend a free download program that will calculate the energy
> of a protein/ligand complex? The ligand has been modelled in.
>
> Thanks
>
> Rex Palmer
> Birkeck College
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