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Electronic Origin of Linearly Polarized Emission in CdSe/CdS Dot-in-Rod Heterostructures
(American Chemical Society, 2016-11)
Seeded CdSe/CdS nanorods exhibit intense polarized emission along the rod main axis. The degree of linear polarization cannot be explained by dielectric effects alone; an additional electronic contribution is present whose ...
Photogeneration of Hydrogen from Water by Hybrid Molybdenum Sulfide Clusters Immobilized on Titania
(John Wiley & Sons, 2015)
Two new hybrid molybdenum(IV) Mo3S7 cluster complexes derivatized with diimino ligands have been prepared by replacement of the two bromine atoms of [Mo3S7Br6]2− by a substituted bipyridine ligand to afford heteroleptic ...
The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase
(Taylor & Francis, 2008)
Hybrid quantum mechanics / molecular mechanics (QM/MM) calculations provide a
mechanism for studying enzyme catalysed reactions at the molecular level. Here, through
applications on the chorismate to prephenate rearrangement ...
Promiscuity in alkaline phosphatase superfamily: unraveling evolution through molecular simulations
(American Chemical Society, 2011-08)
We here present a theoretical study of the alkaline hydrolysis of a phosphodiester (methyl p-nitrophenyl phosphate or MpNPP) in the active site of Escherichia coli alkaline phosphatase (AP), a monoesterase that also presents ...
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
(Springer, 2010-06-15)
Salicylate synthase from Mycobacterium tuberculosis, MbtI, initiates the biosynthesis of siderophores by converting chorismate to salicylate. Nevertheless, three more distinct activities for wild-type MbtI have been detected ...
Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase
(American Chemical Society, 2017)
Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic isotope ...
"Eppur si muove" (yet it moves)
(National Academy of Sciences, 2011-09-13)
In the 17th century, the problem of the relative movement of the Earth with respect to the sun was an issue of central importance, and in fact, the man who has been considered responsible for the birth of modern science ...
QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
(American Chemical Society, 2019)
The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ...
Determination of some banned aromatic amines in waste water using micellar liquid chromatography
(The Royal Society of Chemistry, 2011)
Aromatic amines are extensively used in industry but they are classified as a potential environment and health hazard. A new high performance liquid chromatography method has been developed and optimized, for the determination ...
Tri- and tetranuclear chalcogenide molybdenum and tungsten clusters: on the way to new materials and catalysts
(Turpion, 2018)
The information about electronic structure, redox, magnetic, luminescent, non-linear and
catalytic properties of tri- and tetranuclear chalcogenide molybdenum and tungsten clusters is
summarized. Prospects of their ...