Effects of Disulfide Bonds on Bindings of Inhibitors to BACE1 Decoded by Multiple Replica Accelerated Molecular Dynamics Simulations.
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DOI: 10.1021/acschemneuro.0c00234
Abstract: The β-amyloid cleaving enzyme 1 (BACE1) has been thought as an efficient target for treatment of Alzheimer's disease (AD). Deep insight into inhibitor-BACE1 binding mechanism is of significance for design of potent drugs toward BACE1.… read more here.
Keywords: molecular dynamics; replica accelerated; inhibitors bace1; accelerated molecular ... See more keywords