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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, ...
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 ...
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 ...
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 ...
Molecular Insights into the Substrate-Assisted Mechanism of Viral DNA 3′-End Processing in Intasome of Prototype Foamy Virus Integrase from Molecular Dynamic and QM/MM Studies
(American Chemical Society, 2019-05)
Integrases participate in two important steps for virus replication such as 3′-end processing of viral DNA (vDNA) and nuclear entry of host DNA (hDNA). In this work, insight into the structural changes in intasome of ...
Polymorphs of ZnV2O6 Under Pressure: a First Principle Investigation
(American Chemical Society, 2019-01-11)
This work presents first-principle calculations on the pressure-dependence of the stabilities,
structures, and electronic properties of several polymorphs of ZnV2O6 under the pressure range 0-30
GPa. These properties are ...
Identification of Aquifer Recharge Sources as the Origin of Emerging Contaminants in Intensive Agricultural Areas. La Plana de Castellón, Spain
(MDPI, 2020)
In urban, industrial, and agricultural areas, a vast array of contaminants may be found because they are introduced into the aquifers by different recharge sources. The emerging contaminants (ECs) correspond to unregulated ...
Loss of Hyperconjugative Effects Drives Hydride Transfer during Dihydrofolate Reductase Catalysis
(American Chemical Society, 2019-09-23)
Hydride transfer is widespread in nature and has an essential role in applied research. However, the mechanisms of how this transformation occurs in living organisms remain a matter of vigorous debate. Here, we examined ...