Hello,

I'm new to Pipeline Pilot !

I wish to perform docking experiments on a series of substrates in a protein with either single or multiple mutations.

The idea is that after each mutation, the protein the structure is relaxed before the substrate is being docked.

So far, I used a Perl script that a former postdoc had written for Discovery Studio 3.1, but it does not work the way I wish for version 4.0.

Accelrys' Help (Jodi Shaulsky), advised me to do such experiments using Pipeline Pilot.

However, I have no experience with this workflow manner.

Could anyone of you advice some beginner coarse (that is available for free on the internet) or maybe somebody has already developed such a workflow, which I could you use (and adapt to my needs)?

Many thanks in advance for your help and advise

Kind regards

Theo de Bruin, Ph.D.
Research Engineer
IFP Energies nouvelles – Physical Chemistry and Applied Chemistry Division
1 et 4 avenue de Bois-Préau
92852 Rueil-Malmaison Cedex - France
Tél. : 01 47 52 54 38 - Fax : 01 47 52 70 58
Email : theodorus.de-bruin@ifpen.fr
Web : www.ifpenergiesnouvelles.fr