Computer-aided supramolecular chemistry

Supramolecular chemistry deals with complex chemical structures made up of a defined number of molecules joined by non-covalent bonds. It is highly interdisciplinary in nature, building bridges between chemistry, physics and biology, encompassing fields as diverse as coordination chemistry, physical chemistry of molecular interactions, organic synthesis, biological substrate recognition and materials science. The scope of supramolecular chemistry concepts has attracted many researchers, as evidenced by the number of dedicated conferences, journals and books.

Despite the prodigious developments in this new field over the last three decades, its concepts and applications are only slowly penetrating the university curriculum of our chemistry students, as indicated by the absence of a book specially designed for them. Here, we propose a computer-based approach based on the reference work by J.-M. Lehn and, on the theoretical side, on studies of numerous supramolecular systems carried out in the "Molecular Modeling and Simulations" laboratory. At Strasbourg's Louis Pasteur University and in collaboration with Novosibirsk University, we are developing an interactive software package on supramolecular chemistry, entitled SC-WEB. It is oriented towards teaching purposes, and can be used in courses in organic and inorganic chemistry, physical chemistry and biochemistry. SC-WEB can also be used for self-learning, training and assessment purposes. The prototype version presented here contains mainly typical supramolecular building block structures, which can be visualized and analyzed interactively. Its content is scalable and easy to update, enabling teaching to be adapted to the level of the students, taking into account recent developments in the field.

Readers may wish to consult J.-M. Lehn's reference work [1], as well as references [2] and [3]. A number of computer-based courses have also recently appeared, covering crystallography [4] and the structural study and modeling of proteins [5]. A video presentation of supramolecular chemistry has also been described [6].