Buscar
Mostrando ítems 1-10 de 131
Theoretical models to predict the inhibitory effect of ligands of sphingosine kinase 1 using QTAIM calculations and hydrogen bond dynamic propensity analysis
(Springer, 2018-07)
We report here the results of two theoretical models to predict the inhibitory effect of inhibitors of sphingosine kinase 1 that stand on different computational basis. The active site of SphK1 is a complex system and the ...
Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
(Springer, 2015)
In this paper, we investigate the nature of the
carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and
N–O bonds of cyclopropanone and the following cyclopropanone
derivatives: aziridine-2-one (1); oxirane-2-one
(2); ...
Experimental and theoretical studies of the [3,3]-sigmatropic rearrangement of prenyl azides
(Royal Society of Chemistry, 2017-10)
[3,3]-Sigmatropic rearrangement of isoprenyl azides has been extensively investigated in an experimental and theoretical level. Prenylazides with different chain lengths and phenyl prenylazide have been synthesized. NMR ...
Physical meaning of the QTAIM topological parameters in hydrogen bonding
(Springer, 2014-10)
This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only ...
Molecular Insight into the Interaction Mechanisms of Amino-2H-Imidazole Derivatives With BACE1 Protease: A QM/MM and QTAIM Study
(Wiley, 2015-03)
In this study, we described quantitatively the interactions between two new amino-2H-imidazole inhibitors ((R)-1t and (S)-1m) and BACE1 using a hybrid quantum mechanics-molecular mechanical (QM/MM) method together with a ...
QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions
(Computational And Theoretical Chemistry, 2021)
The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors
(Elsevier Science, 2017-04)
The results reported here indicate that the electron density obtained from a QTAIM analysis is an excellent descriptor of molecular interactions that stabilize and destabilize the formation of the ligand-receptor (L-R) ...
Conformational transition of Aβ42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis
(Elsevier, 2016-03)
The main pathogenic event in Alzheimer's disease is believed to be the aggregation of the amyloid β-peptides into toxic aggregates. In a previous work we designed a mimetic peptide possessing a significant aggregation ...
Estudo teórico QTAIM e DFT dos compostos de coordenação: efeito quelato, titanocenos e ligação química
(Universidade Federal do Rio Grande do NorteBRUFRNPrograma de Pós-Graduação em QuímicaFísico-Química; Química, 2012-10-15)
This work is a study of coordination compounds by quantum theory of atoms in
molecules (QTAIM), based on the topological analysis of the electron density of molecular
systems, both theoretically and experimentally obtained. ...
Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis
(American Institute of Physics, 2021-08)
Within the framework of the density functional theory approach, we studied the relationship between the chemical nature of intramolecular hydrogen bonds (HBs) and nuclear magnetic resonance (NMR) parameters, J-couplings ...