CECAM workshop

Free energy calculations:
From theory to applications

June 4th - 8th 2012, Ecole des Ponts ParisTech

To understand fully the vast majority of chemical processes, it is often necessary to examine their underlying free-energy behavior. This is the case, for instance, in protein-ligand binding and drug partitioning across the cell membrane. These processes, which are of paramount importance in the field of computer-aided, rational drug design, cannot be predicted reliably without the knowledge of the associated free-energy changes. The reliable determination of free-energy changes using numerical simulations based on the fundamental principles of statistical mechanics is now within reach. Developments on the methodological fronts in conjunction with the continuous increase in computational power have contributed to bringing free-energy calculations to the level of robust and well-characterized modeling tools, while widening their field of applications. In particular, the development of robust numerical methods for free energy computations is strongly connected to fundamental questions in various scientific fields: rare event simulations, coarse-graining and reduced models, or the thermodynamic of out-of-equilibrium systems, for example. The workshop builds on previous events in Lyon in 2000 and 2004 and in Banff in 2008. With four years separating the last event, this workshop, interdisciplinary by design, will survey progress achieved recently, focusing not only on methodological and algorithmic issues, but also on relevant applications that contribute to push the field forward.

Link to the CECAM webpage of the conference: http://www.cecam.org/workshop-0-695.html

Registration is free but mandatory ! Please send an e-mail to the organizers.
Deadline for registration: 21st April.

Program and list of participants:

The program is here.

List of abstracts.

Slides of some talks: M. Athènes, R. Elber, E. Gallichio, J. Gumbart, J. Hénin, D. Kofke, F. Legoll, Y.L. Luo, L. Maragliano part 1 and part 2, L. Pratt, E. Rosta, M. Rousset, M. Shirts, T. Simonson, R. Skeel, G. Stoltz

There will be a poster session on Wednesday afternoon. Please send an e-mail to lelievre@cermics.enpc.fr to propose a poster.

List of posters.

List of participants.



The workshop will take place at the Ecole des Ponts ParisTech, Marne-la-Vallée (close to Paris). This is how to get there (second page in English) see also here (in French).
For attendees, here are a few suggestions for accommodation.

Organizing team:

Sponsoring: This meeting is supported by:

Ecole Nationale des Ponts
Ecole des Ponts ParisTech CECAM

NASA Astrobiology Institute