[Users-list] energy & GLUE

[simone]

Yes, it is.
You just need to open the multi-mol2 files obtained as docking results.
You can find them in the directory called "3D_mol_ris****",
their name start with "DCK_0001****.mol2".

After opening these files you will find the energy of binding between 
each atom in the ligand molecule and the protein, classified according 
to the 4 different contributions present within the GLUE scoring 
function: E(electrostatic), E(hydrophobic), E(steric), E(hydrogen bond 
reinforced by charge).

Cheers
Simone

>I'd like to know if it is possibile to list the different contributions
>(i.e. steric contacts, ligand-target Enthalpic interaction energy, water
>bridges between ligand and target, hydrophobic interactions, etc) rather
>than the overall energy of binding calculated by GLUE dockings
>Ciao
>Antonio 
>
>
>_______________________________________________
>users-list mailing list
>users-list at moldiscovery.com
>http://www.moldiscovery.com/mailman/listinfo/users-list
>  
>
-- 
Simone Sciabola
Laboratory for Chemometrics
Chemistry Department
University of Perugia
email: simone at chemiome.chm.unipg.it