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[IFM] Laboratoire d’Ingénierie des Fonctions Moléculaires

Head of the research group

Maître de Conférences à l'UdS

Group's website


Secretarial and accounting services provided by

email : paola.sager@unistra.fr
Phone : +33 (0)3 68 85 12 41

Permanent members

  • Marco CECCHINI
    Maître de Conférences à l'UdS
    email: mcecchini@unistra.fr
    Phone: +33 (0)3 68 85 51 25

Non-permanent members


  • Diego GOMES

PhD students

  • Nicolas MARTIN
  • Florian BLANC
  • Adrien CERDAN

Research topics

The Laboratoire d’Ingénierie des Fonctions Moléculaires is a modeling research team whose focus sits right at the interface between the domains of life science and material science. Our working approach is to start from problems of medical and/or technological relevance and develop computational strategies to provide an orthogonal and hopefully insightful view. Fundamental questions concerning with molecular self-assembly, the allosteric regulation of important neurotransmitter receptors, and the development of efficient numerical strategies to compute the free energy in solution are being tackled.


Recent publications

Conti, S.; Cecchini, M.
"Predicting molecular self-assembly at surfaces: a statistical thermodynamics and modeling approach"
Physical chemistry chemical physics : PCCP
2016, 18 (46), 31480-31493

Montalvo-Acosta J & Cecchini M.
"Computational approaches to the chemical equilibrium constant in protein-ligand binding"
Molecular Informatics 2016. DOI: 10.1002/minf.201600052

Esque, J.; Cecchini, M.
"Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach"
The journal of physical chemistry. B
2015, 119 (16), 5194-207

Calimet, N.; Simoes, M.; Changeux, J. P.; Karplus, M.; Taly, A.; Cecchini, M.
"A gating mechanism of pentameric ligand-gated ion channels"
Proceedings of the National Academy of Sciences of the United States of America
2013, 110(42), E3987-96.

Palma CA, Cecchini M & Samorì P.
"Predicting self-assembly: from empirism to determinism"
Chem. Soc. Rev.
2012, 41, 3713-3730