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Generalized method of image dyons for quasi-two dimensional slabs with ordinary - topological insulator interfaces
(Elsevier, 2023-06-16)
Electrostatic charges near the interface between topological (TI) and ordinary (OI) insulators induce magnetic fields in the medium that can be described through the so-called method of image dyons (electric charge - ...
Spirulina application in food packaging: Gaps of knowledge and future trends
(Elsevier, 2023-02)
Background: Conventional plastics have been widely applied in the food industry as packaging material because
of their attractive characteristics, such as great mechanical resistance and moldability, as well as their ...
Tuning the morphology to enhance the catalytic activity of α-Ag2WO4 through V-doping
(Royal Society of Chemistry, 2023-09-30)
Here, we present the synthesis of a highly efficient V-doped α-Ag2WO4 catalyst for the oxidation of sulfides to sulfones, exhibiting a high degree of tolerance towards various sensitive functional groups. Remarkably, the ...
Metallic behavior in STO/LAO heterostructures with non-uniformly atomic interfaces
(Elsevier, 2020)
The search for new and low-power switching devices involving the integration of semiconductor thin films is of
interest, and has led to renewed research because such devices may exhibit innovative properties. Here, ...
Computational strategies for the design of new enzymatic functions
(Elsevier, 2015-09-15)
In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, ...
Mechanism of inhibition of SARS-CoV-2 Mpro by N3 peptidyl Michael acceptor explained by QM/MM simulations and design of new derivatives with tunable chemical reactivity
(Royal Society of Chemistry, 2021)
The SARS-CoV-2 main protease (Mpro) is essential for replication of the virus responsible for the COVID-19 pandemic, and one of the main targets for drug design. Here, we simulate the inhibition process of SARS-CoV-2 Mpro ...
Caught in Action: X-ray Structure of Thymidylate Synthase with Noncovalent Intermediate Analog
(American Chemical Society, 2021-04-08)
Methylation of 2-deoxyuridine-5′-monophosphate (dUMP) at the C5 position by the obligate dimeric thymidylate synthase (TSase) in the sole de novo biosynthetic pathway to thymidine 5′-monophosphate (dTMP) proceeds by forming ...
Biocompatibility and inflammatory response of silver tungstate, silver molybdate, and silver vanadate microcrystals
(2023)
Silver tungstate (α-Ag2WO4), silver molybdate (β-Ag2MoO4), and silver vanadate
(α-AgVO3) microcrystals have shown interesting antimicrobial properties.
However, their biocompatibility is not yet fully understood. ...
Nature of Irreversible Inhibition of Human 20S Proteasome by Salinosporamide A. The Critical Role of Lys–Asp Dyad Revealed from Electrostatic Effects Analysis
(American Chemical Society, 2021-03-05)
20S proteasome is the enzymatic core engine involved in the processes of cellular protein regulation, thus becoming a promising target inter alia in the therapy of many diseases. In this work, the mechanism of the irreversible ...
Glycoside hydrolase stabilization of transition state charge: new directions for inhibitor design
(Royal Society of Chemistry, 2020)
Carbasugars are structural mimics of naturally occurring carbohydrates that can interact with and inhibit enzymes involved in carbohydrate processing. In particular, carbasugars have attracted attention as inhibitors of ...