Suchergebnisse

Samples were obtained in the framework of TASYO (MAR-98-0209), MOUNDFORCE—EUROCORE-EUROMARGINS 01-LEC-EMA06F and INDEMARES-LIFE projects, on board of RVs Hespérides and Cornide de Saavedra. The authors thank M. Mar Abad of the Centro de Instrumentación Científica (CIC) of Granada, Andalusian project RNM-1897 and PAIDI-groups RNM-328 and RNM-363 of the Andalusia Government for the financial support, as well as the Supercomputational Center of the Granada University (UGRGRID), the Centro Técnico de Informática of CSIC and the Spanish institute of Oceanography for providing samples of mud volcanoes. We acknowledge the Arizona State University National SIMS Facility supported by the US National Science Foundation grant (EAR-0948878). ; Clay dehydration at great depth generates fluids and overpressures in organic-rich sediments that can release isotopically light boron from mature organic matter, producing 10B-rich fluids. The B can be incorporated into the tetrahedral sites of authigenic illite during the illitization of smectite. Therefore, the crystal-chemical and geochemical characterization of illite, smectite or interlayered illite–smectite clay minerals can be an indicator of depth (temperature) and reactions with the basin fluids. The aim of this study was to determine the detailed clay mineralogy, B-content and isotopic composition in illite–smectite rich samples of mud volcanoes from the Gulf of Cádiz, in order to evaluate interactions of hydrocarbon-rich fluids with clays. Molecular modeling of the illite structure was performed, using electron density functional theory (DFT) methods to examine the phenomenon of B incorporation into illite at the atomic level. We found that it is energetically preferable for B to reside in the tetrahedral sites replacing Si atoms than in the interlayer of expandable clays. The B abundances in this study are high and consistent with previous results of B data on interstitial fluids, suggesting that hydrocarbon-related fluids approaching temperatures of methane generation (150 °C) are the likely source of B-rich illite in the studied samples. ; CADHYS project RNM-3581 ; Doctoral scholarship of the Junta de Andalucia (Spain)

Hyperproduction of immunoglobulin G (IgG) is a major pathogenic factor in autoimmune diseases. Specific sorbents are used to eliminate the high level of IgG. Molecular docking can be used as a tool for theoretical search for sorbent ligands for the IgG removal from biological fluids. Using docking, modeling of amino acid interactions with IgG ligands was performed. Based on the docking results, active amino acids were identified and possible combinations of them were proposed for the creation of diand tripeptide sequences. As a result, aromatic amino acids (Tyr, Trp, Phe), di-and tripeptides based on them (Trp-DTyr, Phe-DTyr, Trp-Phe-DTyr, Phe-Trp-DTyr) were found to have high activity for IgG proteins, and three peptides (Trp-Phe-DTyr, Phe-Trp-DTyr) not only show high activity to total IgG, but can also be divided in their activity relative to subclasses of class G immunoglobulins.

In the present work, Pro-Gly glyproline and its biologically active complexes with heparin and with the
antithrombin-heparin protein complex have been studied using molecular modelling methods. This molecule
is used as a drug and exhibits antithrombotic, anticoagulant immunomodulatory, antiulcer, and antidiabetic
effects. The conformational profiles of the dipeptide were studied within the molecular mechanics framework,
the geometry and energy of intra- and interresidual interactions were estimated for the most stable states
of the investigated dipeptide. A comparative analysis of the extended and folded structures of this molecule
optimized by the DFT/B3LYP/6-31+G(d,p) method was carried out, the frontier molecular orbitals were
calculated, the surface of the molecular electrostatic potential was studied, the effective charges on the
atoms were determined, and the dipole moment and polarizability values were calculated. Molecular docking
revealed that the folded structure of Pro-Gly glyproline showed a higher affinity value for both heparin and
the antithrombin-heparin protein complex. A model of the pharmacophore of the Pro-Gly molecule for its
interaction with a specific receptor was proposed. The obtained data form the basis for the development of
effective analogs of glyprolines in the complex with heparin, which are more specific concerning their putative
target — antithrombin.

A switchable electrode, which relies on an indium-tin oxide conductive substrate coated with a self-assembled monolayer terminated with an anthraquinone group (AQ), is reported as an electrowetting system. AQ electrochemical features confer the capability of yielding a significant modulation of surface wettability as high as 26° when its redox state is switched. Hence, an array of planar electrodes for droplets actuation is fabricated and integrated in a microfluidic device to perform mixing and dispensing on sub-nanoliter scale. Vehiculation of cells across microfluidic compartments is made possible by taking full advantage of surface electrowetting in culture medium. ; This work was funded by the innovative training networks (ITN) iSwitch 642196, European research council (ERC) StG 2012-306826 e-GAMES, Networking Research Center on Bioengineering, Biomaterials, and Nanomedicine (CIBER-BBN), the Spanish Ministry project FANCY CTQ2016-80030-R, the Generalitat de Catalunya (2014-SGR-17) and the Spanish Ministry of Economy and Competitiveness, through the "Severo Ochoa" Programme for Centers of Excellence in R&D (SEV-2015-0496). M.S.M. is enrolled in the Materials Science PhD Program of Universitat Autònoma de Barcelona. S.C. acknowledges the People Programme (Marie Curie Actions) of the Seventh Framework Programme of the European Union (FP7/2007–2013) under Research Executive Agency Grant Agreement No. 600388 (TECNIOSpring programme), and from the Agency for Business Competitiveness of the Government of Catalonia, ACCIÓ. ; Peer reviewed

Since the days of Darcy, many refinements have been made to the
equations used to model single-phase fluid flow and heat transfer in a
saturated porous medium, to allow for such basic things as inertial
effects, boundary friction and viscous dissipation, and also
additional effects such as those due to rotation or a magnetic
field. These developments are reviewed.

During exploration for oil and gas, a technical drilling fluid is used to lubricate the drill bit, maintain hydrostatic pressure, transmit sensor readings, remove rock cuttings and inhibit swelling of unstable clay based reactive shale formations. Increasing environmental awareness and resulting legislation has led to the search for new, improved biodegradable drilling fluid components. In the case of additives for clay swelling inhibition, an understanding of how existing effective additives interact with clays must be gained to allow the design of improved molecules. Owing to the disordered nature and nanoscopic dimension of the interlayer pores of clay minerals, computer simulations have become an increasingly useful tool for studying clay-swelling inhibitor interactions. In this work we briefly review the history of the development of technical drilling fluids, the environmental impact of drilling fluids and the use of computer simulations to study the interactions between clay minerals and swelling inhibitors. We report on results from some recent large-scale molecular dynamics simulation studies on low molecular weight water-soluble macromolecular inhibitor molecules. The structure and interactions of poly(propylene oxide)-diamine, poly(ethylene glycol) and poly(ethylene oxide)-diacrylate inhibitor molecules with montmorillonite clay are studied.

We aim to computationally model astrocyte water dynamics using electrodiffusive frameworks to explore how osmotic pressure and microscopic fluid flow effect movement of metabolic waste and solutes in the parenchyma. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme under grant agreement 714892.