A Curvilinear-Path Umbrella Sampling Approach to Characterizing the Interactions Between Rapamycin and Three FKBP12 Variants

A Curvilinear-Path Umbrella Sampling Approach to Characterizing the Interactions Between Rapamycin and Three FKBP12 Variants

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 availability of structural and thermodynamic informa...

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Bibliographic Details
Main Authors: Dhananjay C. Joshi, Charlie Gosse, Shu-Yu Huang, Jung-Hsin Lin
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-07-01
Series:Frontiers in Molecular Biosciences
Subjects:
rapamycin
FKBP12
umbrella sampling simulations
molecular dynamics
free energy calculation
hydrogen bond
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.879000/full

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https://www.frontiersin.org/articles/10.3389/fmolb.2022.879000/full

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