Computational Biology: Biomolecular Design

We build computational tools for robust and rational design of protein or protein-like heteropolymers, which can be used to make new drugs or self-organizing biomaterials or to catalyze previously inaccessible catalytic reactions.

The chemical building blocks that we are most interested in include amino acids with exotic side chains, mirror-image d-amino acids, β- and γ- amino acids, peptoids and exotic polymers. Chemists can synthesize new molecules from any of these building blocks.

Our group works on the rational design of peptide macrocycle drugs able to bind to targets of therapeutic interest, the robust engineering of new enzymes able to catalyze chemical reactions of industrial or medicinal use, and the creation of new nanomaterials with exotic properties. We are also greatly interested in harnessing new and emerging computational technologies such as graphics processing units (GPUs), field-programmable gate arrays (FPGAs), quantum computers and deep neural networks to further advance physics-based heteropolymer design methods.