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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 ...
“Chameleonic” backbone hydrogen bonds in protein binding and as drug targets
(Springer, 2015-10-19)
We carry out a time-averaged contact matrix study to reveal the existence of protein backbone hydrogen bonds (BHBs) whose net persistence in time differs markedly form their corresponding PDB-reported state. We term such ...
Hydrogen bond dynamic propensity studies for protein binding and drug design
(Public Library of Science, 2016-10-28)
We study the dynamic propensity of the backbone hydrogen bonds of the protein MDM2 (the natural regulator of the tumor suppressor p53) in order to determine its binding properties. This approach is fostered by the observation ...
Halogen bonding in biological context: a computational study of D2 dopamine receptor
(John Wiley & Sons Ltd, 2016-11)
In this work, Halogen Bond (X-bond) interactions formed by halogenated ligands (LX) at the Dopamine Receptor D2 (DRD2) binding pocket were studied by Molecular Dynamics (MD) and charge density analysis. The X-bonds were ...
Solvation and stabilization of single-strand RNA at the air/ice interface support a primordial RNA world on ice
(American Chemical Society, 2020-07)
Outstanding questions about the RNA world hypothesis for the emergence of life on Earth concern the stability and self-replication of prebiotic aqueous RNA. Recent experimental work has suggested that solid substrates and ...
Isotopic Preferential Solvation of I- in Low-Temperature Water Nanoclusters
(American Chemical Society, 2015)
Determinación de nuevos principios y elementos de diseño biomoleculares y su aplicación en sistemas de interés terapéutico
(2018-11-05)
El trabajo realizado en esta tesis surge del reconocimiento explícito de que la comprensión detallada de la modulación local que sufren distintas interacciones no covalentes en ambientes de dimensiones nanométricas resulta ...
Predicción de la propensión de péptidos a formar agregados tipo amiloide mediante cálculos de estructura electrónica
(Universidad Nacional de ColombiaBogotá - Ciencias - Maestría en Ciencias - QuímicaDepartamento de QuímicaFacultad de CienciasBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá, 2021-02-17)
La acumulación de agregados de péptidos y proteínas es una de las marcas patológicas de alrededor de 50 enfermedades. Estudios experimentales revelan una relación de dependencia entre la secuencia de aminoácidos de una ...