QuantumLab hosts a research group that aims to make research in fundamental and computational science; that is, mathematics, physics, chemistry, and the like, as well as their computational counterparts.
Together with FastCompChem Lda, we are developing a radically new concept of chemical fingerprint based on quantum mechanics in computational toxicology.
We conjecture that molecular docking occurs when protein and ligand meet at a point of the shape space; we assume that a protein-ligand complex is a point in the shape space.