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Identificação assistida por docking molecular de potenciais alvos em Plasmodium falciparum para derivados de indol-3-glioxiltirosina com atividade antimalárica in vitro
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Química - PPGQCâmpus São Carlos, 2020-07-28)
Malaria, although it is no longer considered a neglected disease, remains a public health problem. In 2018 alone, the World Health Organization estimated 228 million new cases and 405,000 deaths worldwide. Currently, ...
Diffusion-controlled Reactions Modeling In Geant4-dna
(Academic Press Inc., 2014)
Determinantes moleculares de la interacción droga-proteína: uso de cosolventes como moléculas de pruebaMolecular determinants of protein-drug interaction: use of cosolvents as probe molecules
(2018-03-09)
Uno de los procesos biológicos más importantes a nivel molecular es la formación de complejos proteína-ligando. Determinar la estructura de estos sistemas y las interacciones clave subyacentes resulta no sólo relevante per ...
Estudo do espectro Raman vibracional anarmônico de sistemas moleculares isolados através dos métodos VSCF e VCI
(Universidade Tecnológica Federal do ParanáCuritibaBrasilPrograma de Pós-Graduação em QuímícaUTFPR, 2021-03-18)
In the present study, the influence of anharmonicity on the fundamental, overtone and combination Raman transitions is assessed through the use of the Vibrational Self-Consistent Field (VSCF) and Vibrational Configuration ...
Melting curve of Si by means of the Z-method
(Institute of Physics Publishing, 2018)
The melting curve of silicon is investigated through classical molecular dynamics
simulations. We explore pressures from 0 to 20 GPa using the EDIP, Stillinger-Weber, and
Tersoff interactomic potentials. Using the Z ...
Ambient Solid-state Mechano-chemical Reactions Between Functionalized Carbon Nanotubes
(NATURE PUBLISHING GROUPLONDON, 2015)