Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters
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Simulations of nanoindentation in single crystals are performed using a finite temperature coupled atomistic/continuum discrete dislocation (CADD) method. This computational method for multiscale modeling of plasticity has the ability of treating dislocati ...
Mononuclear trivalent lanthanide complexes with formula [Ln(L)(NO3)3] [in which L=4,4-difluoro-8-(2:2;6:2-terpyridin-4-yl)-1,3,5,7-tetramethyl-2,6-diethyl-4-bora-3a,4a-diaza-s-indacene (Boditerpy)] are reported for Ln=Yb, Nd, Er, La and Gd. According to th ...
The hexadentate bispidine-based ligand 2,4-bis(2-pyridyl)-3,7-bis(2-methylenepyridine)-3,7-diazabicyclo[3.3.1]nonane-9-on-1,5-bis(carbonic acid methyl ester), L-6m, with four pyridine and two tertiary amine donors, based on a very rigid diazaadamantane-der ...
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The synthesis and characterization of a series of cobalt(III) complexes of the general type Co(N2O2)(L-2) are described. The N2O2 Schiff base ligands used are Me-salpn (H2Me-salpn = N,N'-bis(methylsalicylidene)-1,3-propylenediamine) (1-3) and Me-salbn ...
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A biomimetic four-helix bundle with a binuclear active site (DF1), bearing Zn, Mn or Fe as transition metals, has been synthesized and characterized. The carboxylate bridged binuclear motif of DF1 resembles the active site of numerous binuclear enzymes, su ...