From: chemistry-request at
To: chemistry-request at
Date: Tue Apr 1 08:44:33 2014
Subject: 14.06.10 Binding free energy and kinetics Workshop, Genova, Italy (10-12 June 2014)
The goal of the workshop: "Binding free energy and kinetics: computation meets experiments" 
 is to survey the state of the art and foster progress in the field of bimolecular recognition,
 with particular focus on protein-ligand binding. 
This process is of key interest in biology, and has potentially great social and economical impact
 considering that it is at the basis of rational Drug Design and Discovery. 
We intend to bring together experts from the experimental and computational communities
 to share recent progress, recognize the main open challenges, and identify more precisely areas
 of complementarity/cooperation between experiments and simulations in view of pharmacologically
 interesting new applications. As an example, from an experimental perspective,
 it is often possible to characterize the final state of the binding process but a mechanistic
 description of the binding process as well as the identification of intermediate states can hardly
 be measured. Such a description could be (and in some cases is) provided by calculations. 
However, current progress in this area is limited by the fact that protein-ligand binding is a rare
 event, i.e. it can occur on timescales greater than those currently accessible via simulations. 
Thus, particular attention will be given to advanced computational techniques designed to reduce
 the time scale gap.
Specific attention will also be given to promoting interactions with industries. 
We will have scientists coming from Biotech and Pharmaceutical companies, who will describe
 how an early prediction of binding free energy and kinetic rate constants can benefit the drug
 discovery process.
Information on the workshop and registration directions can be found at the following website:
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