A Curvilinear-Path Umbrella Sampling Approach to Characterizing the Interactions Between Rapamycin and Three FKBP12 Variants
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DOI: 10.3389/fmolb.2022.879000
Abstract: Rapamycin is an immunosuppressant macrolide that exhibits anti-proliferative properties through inhibiting the mTOR kinase. In fact, the drug first associates with the FKBP12 enzyme before interacting with the FRB domain of its target. Despite the… read more here.
Keywords: curvilinear path; path umbrella; approach characterizing; umbrella sampling ... See more keywords