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First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
(American Institute of Physics, 2009-12)
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We ...
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 ...
Dynamical Regulation of Ligand Migration by a Gate-Opening Molecular Switch in Truncated Hemoglobin-N from Mycobacterium tuberculosis
(American Chemical Society, 2007-05)
Truncated hemoglobin-N is believed to constitute a defense mechanism of Mycobacterium tuberculosis against NO produced by macrophages, which is converted to the harmless nitrate anion. This process is catalyzed very ...
From Synaptic Interactions to Collective Dynamics in Random Neuronal Networks Models: Critical Role of Eigenvectors and Transient Behavior
(M I T Press, 2020-02)
The study of neuronal interactions is at the center of several big collaborative neuroscience projects (including the Human Connectome Project, the Blue Brain Project, and the Brainome) that attempt to obtain a detailed ...
An analysis of high-frequency cryptocurrencies prices dynamics using permutation-information-theory quantifiers
(American Institute of Physics, 2018-07)
This paper discusses the dynamics of intraday prices of 12 cryptocurrencies during the past months´ boom and bust. The importance of this study lies in the extended coverage of the cryptoworld, accounting for more than 90% ...
Phase slips and vortex dynamics in Josephson oscillations between Bose-Einstein condensates
(Europhysics Letters, 2015-02)
We study the relation between Josephson dynamics and topological excitations in a dilute Bose-Einstein condensate confined in a double-well trap. We show that the phase slips responsible for the self-trapping regime are ...
Error analysis of generalized-alpha Lie group time integration methods for constrained mechanical systems
(Springer, 2015-01)
Generalized-α methods are very popular in structural dynamics. They are methods of Newmark type and combine favourable stability properties with second order convergence for unconstrained second order systems in linear ...
An extension of the Dirac and Gotay-Nester theories of constraints for Dirac dynamical systems
(American Institute of Mathematical Sciences, 2014-06)
This paper extends the Gotay-Nester and the Dirac theories of constrained systems in order to deal with Dirac dynamical systems in the integrable case. Integrable Dirac dynamical systems are viewed as constrained systems ...
Unraveling the quantum dynamics origin of high photocatalytic activity in nitrogen-doped anatase TiO2: time-domain ab initio analysis
(Royal Society of Chemistry, 2020-12)
A wide bandgap and short-lived charge carrier constitutes two major issues for restricting anatase titanium dioxide (TiO2) photocatalytic activity in the ultraviolet light region of the solar spectrum. Interestingly, ...
Investigating molecular dynamics-guided lead optimization of EGFR inhibitors
(Pergamon-Elsevier Science Ltd, 2016-02-15)
The epidermal growth factor receptor (EGFR) is part of an extended family of proteins that together control aspects of cell growth and development, and thus a validated target for drug discovery. We explore in this work ...