Optimization of a serotype-selective. small-molecule inhibitor of botulinum neurotoxin serotype A (BoNTA) endopeptidase is a formidable challenge because the enzyme-substrate interface is unusually large and the endopeptidase itself is a large. zinc-binding protein with a complex fold that is difficult to simulate computationally. We conducted multiple molecular dynamics simulations o... https://www.knowall.blog/