ANTICO

Antibodies against pathogens such as SARS-CoV-2 are promising candidates for effective drugs. However, their direct application is hampered by the difficulty in producing these complex molecules. Recently much attention has been devoted to nanobodies - single-domain antibodies that can be effectively produced using molecular biology techniques. Effective screening of nanobodies gave systems with sub-picomolar affinity to SARS-type viruses.

Using a computational strategy called Virtual Atomic Force Microscopy, we study the stability of the nanobody-protein S complexes. Starting from cryo-EM structures of Nb6 nanobodies bound to closed and open SpikeS2P protein structures, we apply steered molecular dynamics to assess unbinding forces and to determine molecular mechanisms of binding-unbinding processes.