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The dissociation constant of water at extreme conditions: a molecular dynamics study
Rabi Khanal, 2012, undergraduate thesis

Keywords: water, molecular dynamics, pK, dissociation, Bluemoon approach
Published in RUNG: 21.03.2019; Views: 3712; Downloads: 1
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On spin description of water-biopolymer interactions: theory and experiment of reentrant order-disorder transition.
Artem Badasyan, invited lecture at foreign university

Abstract: The experimental studies of biopolymer conformations have reached an unprecedented level of detailization during the past decade and allow now to study single molecules in vivo [1]. Processing of experimental data essentially relies on theoretical approaches to conformational transitions in biopolymers [2]. However, the models that are currently used, originate from the early 1960's and contain several unjustified assumptions, widely accepted at that time. Thus, the view on the conformational transitions in the polypeptides as a two-state process has very limited applicability because the all-or-none transition mechanism takes place only in short polypeptides with sizes comparable to the spatial correlation length; the original formulation of Zimm-Bragg model is phenomenological and does not allow for a microscopic model for water; the implicit consideration of the water-polypeptide interactions through the ansatz about the quadratic dependence of free energy difference on temperature can only be justified through the assumption of an ideal gas with a constant heat capacity. To get rid of these deficiencies, we augment the Hamiltonian formulation [3] of the Zimm-Bragg model [4] with the term describing the water-polypeptide interactions [5]. The analytical solution of the model results in a formula, ready to be fit to Circular Dichroism (CD) data for both heat and cold denaturation. On the example of several sets of experimental data we show, that our formula results in a significantly better fit, as compared to the existing approaches. Moreover, the application of our procedure allows to compare the strengths of inter- and intra-molecular H-bonds, an information, inaccessible before.
Keywords: helix-coil transition, water-polypeptide interactions
Published in RUNG: 13.03.2019; Views: 3448; Downloads: 0
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An implicit discontinuous Galerkin finite element method for water waves
J. J. W. van der Vegt, Satyendra Tomar, 2004, published scientific conference contribution

Keywords: discontinuous Galerkin method, water waves, elliptic partial differential equations
Published in RUNG: 13.11.2018; Views: 3482; Downloads: 0
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Arsenic in natural waters: hydrogeochemistry characterization and toxicity effects
Doroteja Gošar, 2018, master's thesis

Abstract: Arsenic contamination in natural water is a worldwide problem and a major health concern. In master thesis hydrogeochemistry and toxicity effects of natural waters rich in arsenic were studied. The main objective of the master thesis was to evaluate As pollution of the Freixeda stream and groundwater in abandoned Freixeda gold mine area in NE Portugal near Mirandela city (41.413767 N 7.103562 W) and compare it with the data from previous studies. Further on, toxicological evaluation of selected water samples was performed in the in vitro system of human cell line Caco-2. Chemical analyses of sampled water samples with use of different modelling sofware show that groundwater have higher sulphate and bicarbonate values than surface water, which could be the reason for As desorption and higher As values in groundwater. Water-rock interaction promotes reduction and dissolution of sulphide minerals and in reductive environments dissolution of secondary Fe minerals releases adsorbed As into solution. Toxicological testing on human cells included cytotoxicity assay, genotoxicity assay and production of reactive oxigene species (ROS). Genotoxicity was only modestly affected by a short-term exposure to As-contaminated water samples, however, higher concentrations of As in real samples lead to higher level of oxidative stress and decreased cell viability. Exposure of cells to pure As(III) solution show clear concentration dependent decrease in cell metabolism and viability, strong genotoxicity and increased ROS generation. Considering the worldwide extent of As contamination in natural waters and ability of intestinal epithelium to reduce the potential harmful effects of As, more studies evaluating the human intestinal permeability for As should be done in the future.
Keywords: Water quality, arsenic, hydrogeochemistry, toxicity, Caco-2 cell line
Published in RUNG: 26.09.2018; Views: 5825; Downloads: 201
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Determination of iron species in Arctic water by optimized photothermal beam deflection spectroscopy
Hanna Budasheva, Dorota Korte, Arne Bratkič, Mladen Franko, 2018, published scientific conference contribution abstract

Keywords: phototermal beam deflection spectroscopy, arctic water, iron species
Published in RUNG: 16.07.2018; Views: 4478; Downloads: 0
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TLS-FIA System For Screening of Dissolved Iron in Ocean Water
Gaja Tomsič, Dorota Korte, Arne Bratkič, Mladen Franko, 2018, published scientific conference contribution abstract

Keywords: flow injection analysis, iron concentration, ocean water, thermal lens spectroscopy
Published in RUNG: 16.07.2018; Views: 4466; Downloads: 0
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