Πλοήγηση ανά Θέμα "MOLECULAR-DYNAMICS"
Αποτελέσματα 1-13 από 13
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Clustering of HIV-1 Subtypes Based on gp120 V3 Loop electrostatic properties
(2012)Background: The V3 loop of the glycoprotein gp120 of HIV-1 plays an important role in viral entry into cells by utilizing as coreceptor CCR5 or CXCR4, and is implicated in the phenotypic tropisms of HIV viruses. It has ... -
Conjugation with polyamines enhances the antibacterial and anticancer activity of chloramphenicol
(2014)Chloramphenicol (CAM) is a broad-spectrum antibiotic, limited to occasional only use in developed countries because of its potential toxicity. To explore the influence of polyamines on the uptake and activity of CAM into ... -
The contribution of the zinc-finger motif to the function of Thermus thermophilus ribosomal protein S14
(2007)In the crystal structure of the 30S ribosomal subunit from Thermus thermophilus, cysteine 24 of ribosomal protein S14 (TthS14) occupies the first position in a CXXC-X12-CXXC motif that coordinates a zinc ion. The structural ... -
Dissipative Particle Dynamics investigation of parameters affecting planar nanochannel flows
(2011)The method of Dissipative Particle Dynamics is applied to investigate the effect of the parameters involved in a nano-channel Poisseuille flow. The parameters considered here include (a) fluid/wall interactions, (b) wall ... -
A dissipative particle dynamics study of flow in periodically grooved nanochannels
(2012)The effect of periodic rectangular wall roughness on planar nanochannel flow is investigated by dissipative particle dynamics simulation. The wall protrusion length is varied, and its effect on the flow is examined. Analysis ... -
Electrostatic modeling of peptides derived from the V3-loop of HIV-1 gp120: Implications of the interaction with chemokine receptor CCR5
(2007)Infection of CD4(+) T cells by macrophage-tropic HIV-1 strains involves interaction of viral gp 120 with the host cell chemokine receptor CCR5. The principle neutralizing determinant (PND) of the V3-loop of the HIV-1 gp120 ... -
Helicobacter pylori neutrophil-activating protein activates neutrophils by its C-terminal region even without dodecamer formation, which is a prerequisite for DNA protection - novel approaches against Helicobacter pylori inflammation
(2008)Helicobacter pylori neutrophil-activating protein (HP-NAP) protects DNA from free radicals as a dodecamer through its ferroxidase activity without, however, directly binding to it. The retardation that was observed at pH ... -
Interactions of Oximino-Substituted Boronic Acids and beta-Lactams with the CMY-2-Derived Extended-Spectrum Cephalosporinases CMY-30 and CMY-42
(2013)CMY-30 and CMY-42 are extended-spectrum (ES) derivatives of CMY-2. ES characteristics are due to substitutions of Gly (CMY-30) and Ser (CMY-42) for Val211 in the Omega-loop. To characterize the effects of 211 substitutions, ... -
Mesoscopic simulation of fluid flow in periodically grooved microchannels
(2013)In the present work we investigate the effect of wall protrusions on flows in microchannels using Dissipative Particle Dynamics (DPD). Protrusions are introduced by periodically placing rectangular protruding elements on ... -
Multiscale modeling in nanomaterials science
(2007)Nanoscience is an area with increasing interest both in the physicochemical phenomena involved and the potential applications such as silicon carbide films, carbon nanotubes, quantum dots, MEMS etc. These materials exhibit ... -
Ni3+ adsorbate dynamics on a NiO(001) surface
(2006)We present results concerning the dynamical behavior of a Ni3+ adsorbate on a NiO(001) surface obtained by molecular dynamics simulations. In a first place, we examined at low temperature the position of the Ni3+ ion as ... -
Studies on the Essential Intramolecular Interaction Between the A1 and A2 Domains of von Willebrand Factor
(2013)Haemostasis depends on the balanced participation of von Willebrand factor (vWF), a large multimeric and multidomain glycoprotein with essential role during the initial steps of blood clotting. Mature vWF circulates in ... -
Two-regime dynamical behaviour in Lennard-Jones systems: Spectral and rescaled range analysis
(2004)In this work we present an analysis of temperature and pressure time series obtained by microcanonical (constant energy) molecular dynamics simulations. Simulations in the solid and fluid states were performed using a ...