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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 ...
Beta-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis
(American Physical Society, 2016-06)
We report a joint experimental and theoretical study of the optical properties of tetragonal bismuth oxide (β−Bi2O3) at high pressure by means of optical absorption measurements combined with ab initio electronic band ...
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Cysteine Proteases Inhibition by Dipeptidyl Nitroalkenes
(Wiley, 2020-02-11)
In this work a computational study of the mechanism of inhibition of cruzain, rhodesain, and cathepsin L cysteine proteases by the dipeptidyl nitroalkene Cbz‐Phe‐Ala‐CH=CH‐NO2 has been carried out by means of molecular ...
Manganese Defective Clustering: Influence on the Spectroscopic Features of Ceria-Based Nanomaterials
(American Chemical Society, 2023-07-21)
The influence of manganese modification on the spectroscopic features of manganese-doped CeO2 systems synthesized by the microwave-assisted hydrothermal route and their correlation with the presence of O defective structures ...
Determination of synthetic musk fragrances
(Taylor & Francis, 2016-11)
Among personal care products (PCPs), musks fragrances are a chemically heterogeneous group sharing some sensory characteristics, specially related with odour aspects that have received great attention in the last decade. ...
A DFT study of methanol dissociation on isolated vanadate groups
(Elsevier, 2008)
Molecular and dissociative adsorption processes of methanol on isolated vanadate groups have been studied by means of density functional theory calculation at the B3LYP computing level. The catalyst is represented by an ...
Anserine and carnosine determination in meat samples by pure micellar liquid chromatography
(Elsevier, 2008)
Anserine and carnosine, which are both imidazole dipeptides, are natural antioxidants that are present in some types of meat. A pure micellar liquid chromatographic procedure was developed using a micellar mobile phase of ...