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Chemical structures of BACE-1 inhibitors considered in this study.

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posted on 2015-10-27, 04:19 authored by M. Olivia Kim, Patrick G. Blachly, J. Andrew McCammon

The PDB IDs are shown for complex structures of BACE-1 bound with respective inhibitors.

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    PLOS Computational Biology

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    dynamicinhibitor binding propertiescatalyzing hydrolytic cleavagebinding polynomial formalismapopH replica exchangeaspartyl dyadProtonation Equilibria BACEBinding Free Energiessolution pH controls

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