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Dissociation free energy profiles for water and methanol on TiO2 surfaces
(American Chemical Society, 2010-07)
The umbrella sampling methodology is applied in the framework of density functional theory and Car-Parrinello molecular dynamics simulations to obtain the free energy profiles for the dissociation of methanol and water on ...
The cytokine il‐1β and piperine complex surveyed by experimental and computational molecular biophysics
(2020-09-01)
The bioactive piperine, a compound found in some pepper species, has been widely studied because of its therapeutic properties that include the inhibition of an important inflammation pathway triggered by interleukin‐1 ...
Reaction Mechanism of the PET Degrading Enzyme PETase Studied with DFT/MM Molecular Dynamics Simulations
(2021)
Polyethylene terephthalate (PET) has been widely used to make disposable bottles, among others, leading to massive PET waste accumulation in the environment. The discovery of the Ideonella sakaiensis PETase and MHETase ...
Molecular dynamics characterization of silver colloidal interfaces for SERS applications. Gallic acid test
(Wiley, 2018)
One of the most useful applications of silver colloidal solutions is in surface-enhanced Raman spectroscopy (SERS), because the amplification factor of about 10(6) allows the vibrational study and detection of highly diluted ...
Simulación atomística de procesos heterogéneos en superficies
(Facultad de Ciencias Exactas y Naturales. Universidad de Buenos Aires, 2010)
QM/MM Molecular Dynamics Study of the Galactopyranose → Galactofuranose Reaction Catalysed by Trypanosoma cruzi UDP-Galactopyranose Mutase
(Public Library of Science, 2014-10)
The enzyme UDP-Galactopyranose Mutase (UGM) catalyses the conversion of galactopyranose into galactofuranose. It is known to be critical for the survival and proliferation of several pathogenic agents, both prokaryotic and ...
One-Dimensional Confinement Inhibits Water Dissociation in Carbon Nanotubes
(American Chemical Society, 2018-09)
The effect of nanoconfinement on the self-dissociation of water constitutes an open problem whose elucidation poses a serious challenge to experiments and simulations alike. In slit pores of width ?1 nm, recent first-principles ...
Unraveling the Differences of the Hydrolytic Activity of Trypanosoma cruzi trans-Sialidase and Trypanosoma rangeli Sialidase: A Quantum Mechanics–Molecular Mechanics Modeling Study
(American Chemical Society, 2014-05)
Chagas’ disease, also known as American trypanosomiasis, is a lethal, chronic disease that currently affects more than 10 million people in Central and South America. The trans-sialidase from Trypanosoma cruzi (T. cruzi, ...
Parametrização e validação da quitosana no campo de força OPLS-AA para caracterizar a remoção de íons fosfatoParametrization and validation of chitosan in the OPLS-AA field of force to characterize the removal of phosphate ions
(Universidade Federal de UberlândiaBrasilPrograma de Pós-graduação em Química, 2018)