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Docking molecular e interações não-covalentes de compostos originais derivados de 2-aril-oxazolinas em enzimas de Candida spp.
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Biotecnologia - PPGBiotecCâmpus São Carlos, 2019-08-23)
Candidiasis is a mycosis caused by fungi of the genus Candida spp. It affects up to 50% of the world's population and may progress to candidaemia, leading to death in up to a half of patients. Commercial drugs used in its ...
Aplicação do mapeamento vetorial para biomoléculas
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Biotecnologia - PPGBiotecCâmpus São Carlos, 2017-10-09)
The main focus of this work was to study two types of non-covalent interactions: π interactions and hydrogen bonds. This type of study is necessary when one wants to analyze, for example, enzyme-ligand or DNA-ligand ...
Visualizing NMR-shielding effect in fullerene-ZnPc aggregates: Characteristic patterns of ZnP-based hosts and encapsulation nature from DFT calculations
(John Wiley and Sons Inc, 2020-10-09)
The formation of supramolecular aggregates incorporating C60 fullerenes can be followed and characterized by nuclear magnetic resonance (NMR) measurements. Here, we unravel the particular patterns provided by zinc-porphyrin ...
Cu(II)–Gd(III) 2D-coordination polymer based on two different organic linkers
(Elsevier, 2017)
A new CuII–GdIII heterometallic coordination polymer was obtained by a two-step synthesis, using the
molecular complex [Cu(H2IDC)2(2,20-bipy)] 2H2O (1) as metalloligand and oxalate as auxiliary ligand
(H3IDC = ...
Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations
(Springer, 2021-01-05)
The compound 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-9-ol (9-hydroxyeucaliptol) has been prepared and characterized by single-crystal X-ray diffraction analysis, infrared, Raman, and UV-visible spectroscopies. The molecular ...
Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter-and intra-molecular interactions
(2013)
We recently demonstrated that dispersion-correcting potentials (DCPs), which are atom-centered Gaussian-type functions that were developed for use with B3LYP (Torres and DiLabio in J Phys Chem Lett 3:1738-1744, 2012), ...
Determinación de las interacciones no-covalentes del complejo base libre de tetrasulfoftalocianina-Lisozima
(Universidad Autónoma Metropolitana (México). Unidad Azcapotzalco. División de Ciencias Básicas e Ingeniería., 2016)
El estudio de las interacciones no-covalentes de proteínas con macromoléculas es de gran importancia, para el conocimiento y análisis, por ejemplo, de cómo las enzimas se unen a un sustrato. En este trabajo, se determinó ...
The role of non-covalent interactions in some 2-trifluoromethylchromones in the solid state
(Royal Society of Chemistry, 2017-12)
The intermolecular interactions in the solid state and the spectroscopic vibrational, electronic and NMR properties of new 3-methyl-substituted-2-trifluoromethylchromone derivatives with -CN (1), -NO2 (2), -OH (3) and -NH2 ...
An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole): insight into molecular and supramolecular structures using hirshfeld surface analysis and DFT studies
(Elsevier Science, 2021-07)
The solvothermal synthesis and structural characterization of the new high-spin iron(II) complex trans,trans,trans-[bis(azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole)iron(II)] is reported. The complex crystallizes ...