Computational approaches based on all-atom molecular dynamics provide a unique opportunity to monitor the time evolution of molecules ranging from small organic compounds to complex nanomachines at an atomic level of detail. Although important limitations still exist, which primarily concern with the size of the systems and timescales that can be studied, recent methodological advances along with the advent of ultrafast supercomputers have extended the scope of all-atom molecular dynamics. The statistical analysis of these unique single-molecule “experiments” provide a quantitative picture of the underlying free energy landscape (basins, barriers, transition pathways, etc.), which paves the way to understanding how these systems are designed for the function. The elucidation of the principles of chemical design will open the way to groundbreaking applications in nano-technology and molecular medicine.

The Laboratoire d’Ingénierie des Fonctions Moléculaires (IFM) sits right at the interface between the domains of life science and material science. Our working approach is to start from “real” problems of medical and technological relevance and develop computational strategies to provide orthogonal and insightful views to the problems. It follows that methodological development lies at the very heart of the Lab, where competences and knowledge converge to develop models capturing the intrinsic nature of phenomena. Applications concerned with the elucidation of energy transduction in nanomolecular machines and the identification of design principles to achieve control over molecular self-assembly are subject of current research.