The Laboratoire International Associé between the Centre National de la Recherche Scientifique and the University of Illinois at Urbana-Champaign was launched at the end of 2012. Its primary objective is to develop methods for high-performance molecular simulation with the aim of understanding the function of complex biological assemblies, transcending the frontiers of traditional disciplines by uniting mathematicians, physicists, theoretical chemists and biologists on both sides of the Atlantic. In France, the major contributors are located at the Université de Lorraine, the École des Ponts ParisTech, the Institut de Biologie et Chimie des Protéines-Université Claude Bernard and the Laboratoire d'Ingénierie des Systèmes Macromoléculaires-Université d'Aix-Marseille. In the United States, the contributors belong to the NIH Resource for Macromolecular Modeling and Bioinformatics. In Nancy, the partner is a theoretical chemistry and biophysics group incepted in 2003. Its expertise lies in describing the structure and the dynamic properties of the biological membrane and elucidating the mechanisms of the cell machinery. To attain this goal, its members leverage numerical simulations over size and timescales commensurate with the biological process at hand. Over the years, the team has gleaned milestone results in such diverse research areas as membrane transport, interaction with the biological membrane, membrane protein structure and function, as well as self-organized molecular systems. They also develop original approaches in the field of free-energy calculations, as well as that of intermolecular potentials.
Efficient determination of relative entropy using combined temperature and Hamiltonian replica-exchange molecular dynamics
J. Chem. Theory Comput.
2015, 11 (5), 2234-2244.
Comer, J.; Gumbart, J. C.; Hénin, J.; Lelièvre, T.; Pohorille, A.; Chipot, C.
The adaptive biasing force method: Everything you always wanted to know, but were afraid to ask
J. Phys. Chem. B
2015, 119 (3), 1129-1151.
Fu, H.; Comer, J.; Cai, W.; Chipot, C
Sonoporation at small and large length scales. Effect of cavitation bubble collapse on membranes
J. Phys. Chem. Letters
2015, 6 (3), 413-418.
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