CNRS-University of Illinois Associated International Laboratory
Context.In response to a continuously growing demand from the biological community of tools capable of describing on the atomic scale the complex processes of the cell machinery, we propose to establish a bridge between the Centre National de la Recheche Scientifique and the University of Illinois at Urbana-Champaign in the form of an Associated International Laboratory. The French consortium is formed by scientists from theoretical and physical chemistry, biology, biophysics and applied mathematics. The American partner is the Theoretical and Computational Biophysics Group of the Beckman Institute for Advanced Science and Technology. The objectives of the proposed endeavor are twofold. From a methodological standpoint - Gather in a consortium of excellence the scienti c expertise that will allow the current limitations of numerical simulations to be surpassed, developing in particular novel approaches for preferential sampling, free-energy calculations and transition-path sampling. From an applicative standpoint - Tackle in synergy with experimentalists and using the latter methodology challenging biological problems, chief amongst which are photosynthesis and hepatitis C virus replication. The proposed Associated International Laboratory is envisioned to confer developments in mathematics and theoretical chemistry and biophysics an international resonance through their implementation in the widely used molecular dynamics code of the American partner. It will also provide a unique opportunity for the biologists of the consortium to interact with the American institution in a formal framework.

Partners of the Associated International Laboratory. The Associated International Laboratory established between the CNRS and the University of Illinois at Urbana-Champaign includes mathematicians, physicists, theoretical chemists, computer scientists, biophysicsts and biologists. They are uniting their fields of expertise to address grand challenges in biology and biophysics by means of high-performance numerical simulations.

Launching of the Associated International Laboratory. The joint venture of the CNRS and the University of Illinois at Urbana-Champaign started on January 1, 2013. The institutional launching of the Associated International Laboratory, however, took place on November 5 and 6, 2012, under the auspices of the Université de Lorraine and with representatives of the CNRS and University of Illinois. Renewal of the international joint venture was approved by the CNRS on November 2016.
Launch  Launch2
Launching of the LIA, November 2012.  From left to right, Frédéric Legoll, Clotilde Boulanger (UL vice chancelor), Erwan Faou, Emad Tajkhorshid, Gabriel Stoltz, Chris Chipot, Klaus Schulten, Franc Pattus (CNRS life sciences), Anja Böckmann, François Dehez, Jean-Pierre Thomesse (regional director science and technology), Karl Tombre (UL international affairs) and François Penin. Presentation of the LIA to the press, November 2012. Chris Chipot and Klaus Schulten.



Communication. Christophe Choserot, vice-chairman of the Lorraine Region, commenting on the LIA to the national public radio, France Bleue, November 7, 2012.

Recent publications

The lubricating role of water in the shuttling of rotaxanes
Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Chem. Sci. (2017) 139 (7): 293-5094

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations
Tanfeng Zhao; Haohao Fu; Tony Lelievre; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Journal of Chemical Theory and Computation (2017) 13 (4): 1566-1576

Tribute to Klaus Schulten
Emad Tajkhorshid; Christophe Chipot;
The Journal of Physical Chemistry B (2017) 121 (15): 3203-3205


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on November 2016
- An update of ParseFEP is available in the latest version of VMD.
- 新的分子动力学讲义 (Dissemination).


Laboratoire International Associé
Unité mixte de recherche n°7565
Université de Lorraine, B.P. 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
Phone: +33.(0)
Fax: +33.(0)
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