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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 ...
Occurrence and fate of illicit drugs and pharmaceuticals in wastewater from two wastewater treatment plants in Costa Rica
(Elsevier, 2017)
Chemical analysis of raw wastewater in order to assess the presence of biological markers entering a wastewater treatment plant can provide objective information about the health and lifestyle of the population connected ...
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
(American Chemical Society, 2017-02)
Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ...
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 ...
Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism
(American Chemical Society, 2010)
We here present a theoretical study of the alkaline hydrolysis of methyl p-nitrophenyl phosphate (MpNPP−) in aqueous solution and in the active site of nucleotide pyrophosphatase/phosphodiesterase (NPP). The analysis of ...
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 ...
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 ...
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 ...
"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 ...