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Metallo \u03b2\u2010lactamases (MBLs) represent a particular challenge because they hydrolyze almost all \u03b2\u2010lactams and to date no MBL inhibitor has been approved for clinical use. Molecular simulations can aid drug discovery, for example, predicting inhibitor complexes, but empirical molecular mechanics (MM) methods often perform poorly for metalloproteins. Here we present a multiscale approach to model thiol inhibitor binding to IMP\u20101, a clinically important MBL containing two catalytic zinc ions, and predict the binding mode of a 2\u2010mercaptomethyl thiazolidine (MMTZ) inhibitor. Inhibitors were first docked into the IMP\u20101 active site, testing different docking programs and scoring functions on multiple crystal structures. 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