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Detection and Characterization of a New Metabolite of 17α-Methyltestosterone
(The American Society for Pharmacology and Experimental Therapeutics, 2009-11)
The misuse of the anabolic steroid methyltestosterone is currently routinely monitored in doping control laboratories by gas chromatography-mass spectrometry (GC-MS) of two of its metabolites: 17α-methyl-5β-androstane-3α,17β-diol ...
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
(American Chemical Society, 2009)
Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ...
Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations
(Wiley, 2013-11-20)
In Nature, the family of copper monooxygenases comprised of peptidylglycine α-hydroxylating monooxygenase (PHM), dopamine β-monooxygenase (DβM), and tyramine β-monooxygenase (TβM) is known to perform dioxygen-dependent ...
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
(John Wiley & Sons, 2013)
Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the ...
GC-MS/MS multi-residue method for the determination of organochlorine pesticides, polychlorinated biphenyls and polybrominated diphenyl ethers in human breast tissues
(Wiley, 2009)
In this work, a multiresidue method for the quantification and confirmation of around 30 organohalogenated compounds in human breast tissue samples has been developed. Analytes tested included organochlorine (OC) (pesticides ...
Use of ultra-high-pressure liquid chromatography–quadrupole time-of-flight MS to discover the presence of pesticide metabolites in food samples
(Wiley, 2009)
In this paper we illustrate the use of two different methodologies to investigate the presence of pesticide metabolites in parent pesticide-positive food samples, using ultra-high-pressure liquid chromatography coupled to ...
Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuM Coordination Sphere
(American Chemical Society, 2009)
A mononuclear cuprous complex is proposed as a novel in silico model for the CuM active site of noncoupled copper monooxygenases. To the best of our knowledge, it is one of the first biomimicking models that allows one to ...
Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi
(Royal Society of Chemistry, 2013)
Chagas' disease is considered to be a health problem affecting millions of people in Latin America. This disease is caused by the parasite Trypanosoma cruzi. Recently dihydroorotate dehydrogenase class 1A from Trypanosoma ...
Theoretical QM/MM studies of enzymatic pericyclic reactions
(International Association of Scientists in the Interdisciplinary AreasSpringer-Verlag, 2010-03)
The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ...
Performance of different C18 columns in reversed-phase liquid chromatography with hydro-organic and micellar-organic mobile phases
(2015-06-22)
Column selection in reversed-phase liquid chromatography (RPLC) can become a challenge if the target compounds interact with the silica-based packing. One of such interactions is the attraction of cationic solutes to the ...