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Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations
(IOP Publishing, 2015)
Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related ...
Current state and future perspectives on de facto population markers for normalization in wastewater-based epidemiology: a systematic literature review
(Elsevier, 2024)
Wastewater-based epidemiology (WBE) and wastewater surveillance have become a valuable
complementary data source to collect information on community-wide exposure through the
measurement of human biomarkers in influent ...
Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies
(MDPI, 2015-11-24)
Dihydroxyacetone (DHA) kinase from Citrobacter freundii provides an easy entry for the preparation of DHA phosphate; a very important C3 building block in nature. To modify the phosphoryl donor specificity of this enzyme ...
First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones
(ACS Publications, 2015-05-12)
Cruzain is a primary cysteine protease expressed by the protozoan
parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development
of inhibitors of this protein is a promising target for designing ...
Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights
(Royal Society of Chemistry, 2015)
Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of ...
Coupling of the Guanosine Glycosidic Bond Conformation and the Ribonucleotide Cleavage Reaction: Implications for Barnase Catalysis
(Wiley-Blackwell, 2008)
To examine the possible relationship of guanine-dependent GpA conformations with
ribonucleotide cleavage, two potential of mean force (PMF) calculations were
performed in aqueous solution. In the first calculation, the ...
Development and validation of a method to determine amoxicillin in physiological fluids using micellar liquid chromatography
(Wiley-Blackwell, 2008)
A simple and robust method was developed for the routine identification and
quantification of amoxicillin by micellar liquid chromatography. Amoxicillin, a β-lactamase
inhibitor, is one of the most commonly prescribed ...
A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
(American Chemical Society, 2008)
O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase)
hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine
residues of modified proteins. O-GlcNAc is present in many ...
Strong configuration mixing due to dielectric confinement in semiconductor nanorods
(American Physical Society, 2009)
The interaction between electron-electron and electron-hole pairs in semiconductor nanorods embedded in dielectric media is investigated using a configuration-interaction method. Contrary to spherical quantum dots of similar ...
Dielectric confinement of excitons in type-I and type-II semiconductor nanorods
(Institute of Physics, 2011-01-12)
We theoretically study the effect of the dielectric environment on the exciton ground state of CdSe and CdTe/CdSe/CdTe nanorods. We show that insulating environments enhance the exciton recombination rate and blueshift the ...