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Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
(Frontiers Media, 2019-01-29)
This work is focused on mechanistic studies of the transfer of an adenylyl group
(Adenoside-5′-monophosfate) from adenosine 5′-triphosphate (ATP) to a OH-4′ hydroxyl
group of an antibiotic. Using hybrid quantum ...
Structural properties and self-activated photoluminescence emissions in hydroxyapatite with distinct particle shapes
(Elsevier, 2018-01)
The understanding on defect-related photoluminescence (PL) properties of hydroxyapatite (HA) particles has a fundamental importance in the technological field for the development of new non-toxic biomedical and optical ...
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
(Elsevier, 2017-04)
From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles ...
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase
(Royal Society of Chemistry, 2018)
The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ...
Effective approach for calculations of absolute stability of proteins using focused dielectric constants
(John Wiley & Sons, Inc., 2009-11)
The ability to predict the absolute stability of proteins based on their corresponding sequence and structure is a problem of great fundamental and practical importance. In this work, we report an extensive, refinement and ...
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
(ACS, 2016-03)
Human aromatase (CYP19A1) aromatizes the androgens to form estrogens via a three-step oxidative process. The
estrogens are necessary in humans, mainly in women, because of the role they play in sexual and reproductive ...
Characterization of a recently detected halogenated aminorex derivative: para-fluoro-4-methylaminorex (4′F-4-MAR)
(Nature Research, 2019)
Despite the fact that 33% of the new psychoactive substances seized in 2015 were synthetic cathinones, the number of these derivatives has been decreasing in the last years, probably as a consequence of the unfavourable ...
α- and β-AgVO3 polymorphs as photoluminescent materials: An example of temperature-driven synthesis
(Elsevier, 2018-04-15)
Controlling the synthesis of a given polymorph of an inorganic material is a further step in the design of property and function. In this letter, we report for the first time a simple procedure to effectively control the ...
Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study
(Elsevier, 2018-09-15)
The present study illustrates how density functional theory calculations can rationalize the surface structure and magnetism for the low-index (1 1 0), (1 0 1), (1 0 0), (0 0 1), (1 1 1), and (0 1 2) surfaces of MnTiO3. A ...
Inactivation of SARS-CoV-2 by a chitosan/α-Ag2WO4 composite generated by femtosecond laser irradiation
(Nature Research, 2022)
In the current COVID‑19 pandemic, the next generation of innovative materials with enhanced anti‑
SARS‑CoV‑2 activity is urgently needed to prevent the spread of this virus within the community.
Herein, we report the ...