Departament: Química Física i Analítica
Envíos recientes
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Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones
(Royal Society of Chemistry, 2017)Cysteine proteases are the most abundant proteases in parasitic protozoa and they are essential enzymes to the life cycle of several of them, thus becoming attractive therapeutic targets for the development of new ... -
Synthesis of Air-Stable CdSe/ZnS Core–Shell Nanoplatelets with Tunable Emission Wavelength
(American Chemical Society, 2017)In the past few years, several protocols have been reported on the synthesis of CdSe nanoplatelets with narrow photoluminescence (PL) spectrum, high PL quantum efficiency, and short exciton lifetime. The corresponding ... -
Hydroxylated phosphines as ligands for chalcogenide clusters: self assembly, transformations and stabilization
(De Gruyter, 2017)This contribution is a documentation of recent advances in the chemistry of chalcogenide polynuclear transition metal complexes coordinated with mono- and di-phosphines functionalized with hydroxo groups. A survey of ... -
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
(American Chemical Society, 2017-02)Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ... -
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 ...
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