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Metal-Organic Frameworks as drug delivery systems: The case of IRMOF-74-III and gemcitabine studied by MD simulations
(BRFAA, 2017-04-27)
A multiscale computational study is reported that
investigates the microscopic behavior of the anti-cancer drug gemcitabine (GEM) stored in metal organic frameworks IRMOF-74-III and the functionalized OH-IRMOF-74-III. ...
Investigating the effect of RXRa S427F mutant on RXRa tetramers
Retinoid X nuclear receptors (RXRs) are ligand-dependent transcriptional modulators that execute their biological action through the generation of functional heterodimers. Biochemical data indicate that, in the absence of ...
Insights into the mechanism of the PIK3CA E545K activating mutation using MD simulations
The kinase PI3Ka is involved in fundamental cellular
processes such as cell proliferation and differentiation and is
frequently mutated in human malignancies. One of the most common
mutations is E545K, which ...