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Molecular Dynamics Simulations of the [2Fe–2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release
Article examines NEET proteins and aberrant cluster release, which is implicated in a variety of human diseases, including cancer.
Date:
October 31, 2017
Creator:
Pesce, Luca; Calandrini, Vania; Marjault, Henri-Baptiste; Lipper, Colin H.; Rossetti, Gulia; Mittler, Ron et al.
System:
The UNT Digital Library
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
System:
The UNT Digital Library