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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 ...
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) ...
Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1-5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction
(Molecular Diversity Preservation International, 2017-11)
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N ...
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 ...
QTAIM charge-charge flux-dipole flux models for the fundamental infrared intensities of BF3 and BCl3
(Pergamon-elsevier Science LtdOxfordInglaterra, 2013)
Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation
(WILEY-BLACKWELLMALDEN, 2013-08-02)
Herein, we report results of calculations based on density functional theory (BP86/TZVP) of a set of isatin-Schiff base copper(II) and related complexes, 1-12, that have shown significant pro-apoptotic activity toward ...