Third, we demonstrate the versatility of our approach by simulating ligand binding to different enzymes, namely binding of a substrate to a complex catalytic site of an aminotransferase, which is an important representative of biocatalytic applications and binding of drugs to two members of the kinase family, proto-oncogene tyrosine-protein kinase (c-Src) and the AP2-associated protein kinase 1 (AAK1) involved in virus endocytosis and a potential target for COVID-19 treatment34. The gene discussed is AAK1; the disease is COVID-19.