Molecular dynamics data: An Esterase-Responsive Molecular Switch Controls the Biological Consequences of Small-Molecule Nanoaggregation

Analysis data supporting the molecular dynamics results of the manuscript "An Esterase-Responsive Molecular Switch Controls the Biological Consequences of Small-Molecule Nanoaggregation". The archive contains (1) protein–ligand MD (100 ns) and MM-GBSA/MM-PBSA data for BA-3/7/8/10 and BE-3/7/8/10 at the colchicine (PDB 4O2B) and nocodazole (PDB 5CA1) sites of tubulin, and (2) explicit-solvent self-assembly MD of BE-7, neutral BA-7 and the BA-7 carboxylate (27 molecules, 3 replicates × 100 ns). See README.md for the protocol, file descriptions and units.