Quantum chemistry

At BEIT, we study drug candidates by modeling chemical reaction paths and activation barriers that provide insight into the reaction kinetics. This is especially important for the ligands whose covalent binding pathways require quantum-mechanical treatment.

We combine accurate quantum-chemistry methods in the binding region with molecular dynamics for the full ligand-protein system using QM/MM, improving predictions beyond what classical methods alone can provide.

See our whitepaper outlining the CovAngelo platform for covalent docking: https://arxiv.org/abs/2604.10487