Browsing Τμήμα Φυσικής / Department of Physics by Subject "water"
Now showing items 1-9 of 9
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Article
Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance
(2009)This study undertook an exploratory data analysis of the binding parameters of HIV-1 integrase inhibitors. The study group involved inhibitors in preclinical development from the diketo acid, pyrroloquinoline and naphthyridine ...
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Charge transfer in dynamical biosystems, or the treachery of (static) images
(2015)ConspectusThe image is not the thing. Just as a pipe rendered in an oil painting cannot be smoked, quantum mechanical coupling pathways rendered on LCDs do not convey electrons. The aim of this Account is to examine some ...
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Article
Conformational analysis of compstatin analogues with molecular dynamics simulations in explicit water
(2007)The cyclic 13-residue peptide compstatin is a potential therapeutic agent against the unregulated activation of the complement system. A thorough knowledge of its structural and dynamical properties in solution may assist ...
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Article
Helix formation by alanine-based peptides in pure water and electrolyte solutions: Insights from molecular dynamics simulationsAAA
(2013)Specific ion effects on oligopeptide conformations in solution are attracting strong research attention, because of their impact on the protein-folding problem and on several important biological-biotechnological applications. ...
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Article
Instrumentation for the monitoring of toxic pollutants in water resources by means of neural network analysis of absorption and fluorescence spectra
(2007)The concentration of several pollutants, usually present in industrial waste waters, is predicted by the neural network data processing of absorption and fluorescence measurements in the visible spectral range. Proper ...
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Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examined
(2011)With an aim toward glycogenolysis control in Type 2 diabetes, we have investigated via kinetic experiments and computation the potential of indirubin (IC 50 > 50 μM), indirubin-3'-oxime (IC 50 = 144 nM), KT5720 (K i = 18.4 ...
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Radiometric determination of uranium in natural waters after enrichment and separation by cation-exchange and liquid-liquid extraction
(2004)Preconcentration of uranium from natural water samples using Chelex-100 cation-exchange resin, its selective extraction by tributylphosphate and electrodeposition on stainless steel discs is reported. The validity of the ...
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Article
Self-assembly of an aspartate-rich sequence from the adenovirus fiber shaft: Insights from molecular dynamics simulations and experiments
(2014)The self-assembly of short peptides into fibrous nanostructures (such as fibrils and tubes) has recently become the subject of intense theoretical and experimental scrutiny, as such assemblies are promising candidates for ...
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Article
Steering electrons on moving pathways.
(2009)Electron transfer (ET) reactions provide a nexus among chemistry, biochemistry, and physics. These reactions underpin the "power plants" and "power grids" of bioenergetics, and they challenge us to understand how evolution ...