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The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism
(Royal Society of Chemistry, 2015)
The hydride transfer from C6 of tetrahydrofolate to the reaction's exocyclic methylene–dUMP intermediate is the rate limiting step in thymidylate synthase (TSase) catalysis. This step has been studied by means of QM/MM ...
Theoretical study of primary reaction of Pseudozyma antarctica lipase B as the starting point to understand its promiscuity
(ACS Publications, 2013-12-19)
Pseudozyma antarctica lipase B (PALB) is a serine hydrolase that catalyzes the hydrolysis of carboxylic acid esters in aqueous medium but it has also shown catalytic activity for a plethora of reactions. This promiscuous ...
Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase
(Royal Society of Chemistry, 2016)
Understanding of protein-ligand interactions is crucial for rational drug design. Binding isotope effects, BIEs, can provide intimate details of specific interactions between individual atoms of an inhibitor and the binding ...
Making waves: Wastewater-based surveillance of cannabis use
(Elsevier Ltd, 2024-03-25)
Monitoring cannabis consumption holds great interest due to the increasing trend towards its legalization for both medicinal and recreational purposes, despite the potential risks and harms involved. Wastewater-based ...
Present and future of metabolic and metabolomics studies focused on classical psychedelics in humans
(Elsevier, 2023-12-31)
Psychedelics are classical hallucinogen drugs that induce a marked altered state of consciousness. In recent years, there has been renewed attention to the possible use of classical psychedelics for the treatment of certain ...
High resolution mass spectrometry-based screening for the comprehensive investigation of organic micropollutants in surface water and wastewater from Pasto city, Colombian Andean highlands
(Elsevier, 2024)
The complexity of the aquatic environment scenario, including the impact of urban wastewater, together with the huge number of potential hazardous compounds that may be present in waters, makes the comprehensive characterization ...
Discovery of polycyclic aromatic acid metabolites in fish exposed to the petroleum compounds 1-methylphenanthrene and 1,4-dimethylphenanthrene
(Elsevier, 2024)
Most of the polycyclic aromatic hydrocarbons (PAHs) in petroleum are alkylated (alkyl PAHs), still the metabolism of these alkyl PAHs to the expected acid products (polycyclic aromatic acids; PAAs) has yet to be demonstrated ...
Unprecedented Mo3S4 cluster-catalyzed radical C-C cross-coupling reactions of aryl alkynes and acrylates
(Royal Society of Chemistry, 2024-01-30)
A new method for the generation of benzyl radicals from terminal aromatic alkynes has been developed, which allows the direct cross coupling with acrylate derivatives. Our additive-free protocol employs air-stable diamino ...
Indoor Air Quality and Bioaerosols in Spanish University Classrooms
(Multidisciplinary Digital Publishing Institute (MDPI), 2024-03-20)
A comprehensive study assessed indoor air quality parameters, focusing on relevant air pollutants such as particulate matter (PM10 and PM2.5), gaseous compounds (CO, CO2, formaldehyde, NO2) and volatile/semi-volatile organic ...
Understanding associations between antimicrobial agents usage and antimicrobial resistance genes prevalence at the community level using wastewater-based epidemiology: A Spanish pilot study
(Elsevier, 2024)
Understanding the development and spread of antimicrobial resistance (AMR) is important for combating this global threat for public health. Wastewater-based epidemiology (WBE) is a complementary approach to current ...