NBD expertise resides in the application of computational chemistry tools aimed at accelerating, streamlining and optimizing the design of small biomolecules.
To this aim we created the NBD Suite, a comprehensive software solution for biomolecule design encompassing molecular modeling in Drug Discovery, Enzyme Engineering, and Nucleic Acids with Bioinformatics and Artificial Intelligence packages. Its core relies on PELE, an in-house Monte Carlo algorithm that can explore, in a matter of hours, a wide region of the conformational space of biological systems. It is suitable for obtaining the binding mode of small molecules in a protein binding site while accounting for the flexibility of surrounding side chains. This platform can be combined with other computational techniques, such as Molecular Dynamics simulations, to provide a time-resolved picture of macromolecules that explicitly describes their accessible conformational space and the coupling of their dynamics, the potential ligand(s) and the solvent.