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 <rex.pal...@btinternet.com> 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
