Cerca
Increased levels of the oxidative stress biomarker 8-iso-prostaglandin F2α in wastewater associated with tobacco use
(Nature Publishing Group, 2016)
Wastewater analysis has been demonstrated to be a complementary approach for assessing the overall patterns of drug use by a population while the full potential of wastewater-based epidemiology has yet to be explored. ...
Proof-of-Concept Studies Directed toward the Formation of Metallic Ag Nanostructures from Ag3PO4 Induced by Electron Beam and Femtosecond Laser
(Wiley, 2019)
In this work, for the first time, the instantaneous nucleation and growth processes of Ag nanoparticles on Ag3PO4 mediated by femtosecond laser pulses are reported and analyzed. The investigated samples are pure Ag3PO4sample, ...
Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X‑ray Crystallography and Computational Simulations
(American Chemical Society, 2020-01-02)
Orotate phosphoribosyltransferase (OPRTase) catalyzes the reaction between the ribose donor α-d-5-phosphoribosyl-1-pyrophosphate (PRPP) and orotate (OA) in the presence of Mg2+ ion to obtain pyrophosphate and pyrimidine ...
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling
(American Chemical Society, 2018-02)
The origin of enzyme catalysis remains a question of debate despite much intense study. We
report a QM/MM theoretical study of the SN2 methyl transfer reaction catalyzed by a glycine
N-methyltransferase (GNMT) and three ...
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
(Elsevier, 2017-11)
Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density ...
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase
(Springer Nature, 2018-03)
In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means
of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics ...
Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease
(American Chemical Society, 2018)
Cruzain, a cysteine protease of the papain family, is essential in the development of the protozoan Trypanosoma cruzi, the etiologic agent of Chagas disease, making it an attractive target for developing new drugs. The ...
Experimental and Computational Studies Delineate the Role of Asparagine 177 in Hydride Transfer for E. coli Thymidylate Synthase
(American Chemical Society, 2018)
Thymidylate synthase (TSase), an enzyme responsible for the de novo biosynthesis of 2′-deoxythymidine 5′-monophosphate (thymidylate, dTMP) necessary for DNA synthesis, has been a drug target for decades. TSase is a highly ...
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
(Wiley, 2019-05-29)
In the present work, the electron density flows involved throughout the progress of the
four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic
nitrones Z-1 and E-1 are analyzed using ...
Synthesis of Anisotropic CdSe/CdS Dot-in-Giant-Rod Nanocrystals with Persistent Blue-Shifted Biexciton Emission
(American Chemical Society, 2018)
Anisotropic single-phase wurtzite CdSe/CdS nanocrystals were synthesized by colloidal chemistry, introducing ZnCl2 to increase the shell growth in the radial direction. As a result, dot-in-giant-rod nanocrystals were ...