Synthesis, characterization and performance of polystyrene/PMMA blend membranes for potential water treatment

© 2017 Elsevier B.V. PS membranes were prepared from polymeric blends of PS and PMMA via a phase inversion induced by an immersion precipitation in water coagulation baths. The effects of the casting parameters (e.g., solvent selection, the composition of the coagulation bath) and the type of polystyrene (substituents at the aromatic ring, tacticity) on the morphology and water permeation flux were studied. The findings reveal that modified PS promoting instantaneous demixing with NMP/water systems result in membranes wit- h macrovoids while the addition of 2% of PS-r-PMMA results in membranes with high water fluxes. The membranes morphologies were governed by a trade-off between thermodynamic and kinetic aspects. The antibacterial effect of (aPS)70-co-aPS(I)30/PMMA-based membrane was examined using static and cross-flow systems. These results illustrate the diversity in the design of these PS/PMMA based membranes and highlight the possibility to control the polymer chemistry for tailoring specific morphology, permeation, and antibacterial properties for the desired function

Colored-noise thermostats \`a la carte

Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present paper, after having reviewed some analytical results for the stochastic differential equations forming the basis of our approach, we describe in detail the implementation of the generalized Langevin equation thermostat and the fitting procedure used to obtain optimal parameters. We discuss in detail the simulation of nuclear quantum effects, and demonstrate that, by carefully choosing parameters, one can successfully model strongly anharmonic solids such as neon. For the reader's convenience, a library of thermostat parameters and some demonstrative code can be downloaded from an on-line repository

Asymmetric base-pair opening drives helicase unwinding dynamics

The opening of a Watson-Crick double helix is required for crucial cellular processes, including replication, repair, and transcription. It has long been assumed that RNA or DNA base pairs are broken by the concerted symmetric movement of complementary nucleobases. By analyzing thousands of base-pair opening and closing events from molecular simulations, here, we uncover a systematic stepwise process driven by the asymmetric flipping-out probability of paired nucleobases. We demonstrate experimentally that such asymmetry strongly biases the unwinding efficiency of DNA helicases toward substrates that bear highly dynamic nucleobases, such as pyrimidines, on the displaced strand. Duplex substrates with identical thermodynamic stability are thus shown to be more easily unwound from one side than the other, in a quantifiable and predictable manner. Our results indicate a possible layer of gene regulation coded in the direction-dependent unwindability of the double helix

Sediment yield model implementation based on check dam infill stratigraphy in a semiarid Mediterranean catchment

Soil loss and sediment transport in Mediterranean areas are driven by complex non-linear processes which have been only partially understood. Distributed models can be very helpful tools for understanding the catchment-scale phenomena which lead to soil erosion and sediment transport. In this study, a modelling approach is proposed to reproduce and evaluate erosion and sediment yield processes in a Mediterranean catchment (Rambla del Poyo, Valencia, Spain). Due to the lack of sediment transport records for model calibration and validation, a detailed description of the alluvial stratigraphy infilling a check dam that drains a 12.9 km(2) sub-catchment was used as indirect information of sediment yield data. These dam infill sediments showed evidences of at least 15 depositional events (floods) over the time period 1990-2009. The TETIS model, a distributed conceptual hydrological and sediment model, was coupled to the Sediment Trap Efficiency for Small Ponds (STEP) model for reproducing reservoir retention, and it was calibrated and validated using the sedimentation volume estimated for the depositional units associated with discrete runoff events. The results show relatively low net erosion rates compared to other Mediterranean catchments (0.136 Mg ha(-1) yr(-1)), probably due to the extensive outcrops of limestone bedrock, thin soils and rather homogeneous vegetation cover. The simulated sediment production and transport rates offer model satisfactory results, further supported by in-site palaeohydrological evidences and spatial validation using additional check dams, showing the great potential of the presented data assimilation methodology for the quantitative analysis of sediment dynamics in ungauged Mediterranean basins.This study was funded by the Spanish Ministry of Economy and Competitiveness through the research projects FLOOD-MED (ref. CGL2008-06474-C02-01/02), SCARCE-CONSOLIDER (ref. CSD2009-00065), CLARIES (ref. CGL2011-29176) and ECO-TETIS (ref. CGL2011-28776-C02-01). The hydrometeorological data was provided by the Automatic Hydrological Information System of the Spanish Jucar River Authority (SAIH - Confederacion Hidrografica del Jucar). Wildfires information was provided by the Regional Government. 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Health and nutrition studies related to cereal biodiversity: a participatory multi-actor literature review approach

Recently, a large and growing body of literature has investigated the health potential of different wheat species. In particular, a considerable number of studies dealing with nutritional aspects has grown up around the theme of the recovery of ancient wheat varieties (species that have remained unchanged over the last hundred years). According to several studies, indeed, ancient varieties present a healthier nutritional profile than modern ones. In the framework of the European project "CERERE, CEreal REnaissance in Rural Europe: embedding diversity in organic and low-input food systems", this paper aimed to review recent research on the issue of health and nutritional cereal systems by adopting an innovative and participatory multi-actor approach which involved practitioners along with researchers. The participatory approach is the main innovation and peculiarity of this literature review. Nevertheless, the review highlights the many positive effects derived from eating whole and ancient grains such as a significant reduction in the risk of chronic diseases such as cancer, cardiovascular disease, and also a more favorable long-term weight management and increase in satiety. This review may be considered as a fruitful starting point that integrates research results to foster current and future healthier and sustainable practices in cereal systems

Role of the Subunits Interactions in the Conformational Transitions in Adult Human Hemoglobin: an Explicit Solvent Molecular Dynamics Study

Hemoglobin exhibits allosteric structural changes upon ligand binding due to the dynamic interactions between the ligand binding sites, the amino acids residues and some other solutes present under physiological conditions. In the present study, the dynamical and quaternary structural changes occurring in two unligated (deoxy-) T structures, and two fully ligated (oxy-) R, R2 structures of adult human hemoglobin were investigated with molecular dynamics. It is shown that, in the sub-microsecond time scale, there is no marked difference in the global dynamics of the amino acids residues in both the oxy- and the deoxy- forms of the individual structures. In addition, the R, R2 are relatively stable and do not present quaternary conformational changes within the time scale of our simulations while the T structure is dynamically more flexible and exhibited the T\rightarrow R quaternary conformational transition, which is propagated by the relative rotation of the residues at the {\alpha}1{\beta}2 and {\alpha}2{\beta}1 interface.Comment: Reprinted (adapted) with permission from J. Phys. Chem. B DOI:10.1021/jp3022908. Copyright (2012) American Chemical Societ

Functional Diversity and Structural Disorder in the Human Ubiquitination Pathway

The ubiquitin-proteasome system plays a central role in cellular regulation and protein quality control (PQC). The system is built as a pyramid of increasing complexity, with two E1 (ubiquitin activating), few dozen E2 (ubiquitin conjugating) and several hundred E3 (ubiquitin ligase) enzymes. By collecting and analyzing E3 sequences from the KEGG BRITE database and literature, we assembled a coherent dataset of 563 human E3s and analyzed their various physical features. We found an increase in structural disorder of the system with multiple disorder predictors (IUPred - E1: 5.97%, E2: 17.74%, E3: 20.03%). E3s that can bind E2 and substrate simultaneously (single subunit E3, ssE3) have significantly higher disorder (22.98%) than E3s in which E2 binding (multi RING-finger, mRF, 0.62%), scaffolding (6.01%) and substrate binding (adaptor/substrate recognition subunits, 17.33%) functions are separated. In ssE3s, the disorder was localized in the substrate/adaptor binding domains, whereas the E2-binding RING/HECT-domains were structured. To demonstrate the involvement of disorder in E3 function, we applied normal modes and molecular dynamics analyses to show how a disordered and highly flexible linker in human CBL (an E3 that acts as a regulator of several tyrosine kinase-mediated signalling pathways) facilitates long-range conformational changes bringing substrate and E2-binding domains towards each other and thus assisting in ubiquitin transfer. E3s with multiple interaction partners (as evidenced by data in STRING) also possess elevated levels of disorder (hubs, 22.90% vs. non-hubs, 18.36%). Furthermore, a search in PDB uncovered 21 distinct human E3 interactions, in 7 of which the disordered region of E3s undergoes induced folding (or mutual induced folding) in the presence of the partner. In conclusion, our data highlights the primary role of structural disorder in the functions of E3 ligases that manifests itself in the substrate/adaptor binding functions as well as the mechanism of ubiquitin transfer by long-range conformational transitions. © 2013 Bhowmick et al

A two-domain elevator mechanism for sodium/proton antiport

Sodium/proton (Na+/H+) antiporters, located at the plasma membrane in every cell, are vital for cell homeostasis1. In humans, their dysfunction has been linked to diseases, such as hypertension, heart failure and epilepsy, and they are well-established drug targets2. The best understood model system for Na+/H+ antiport is NhaA from Escherichia coli1, 3, for which both electron microscopy and crystal structures are available4, 5, 6. NhaA is made up of two distinct domains: a core domain and a dimerization domain. In the NhaA crystal structure a cavity is located between the two domains, providing access to the ion-binding site from the inward-facing surface of the protein1, 4. Like many Na+/H+ antiporters, the activity of NhaA is regulated by pH, only becoming active above pH 6.5, at which point a conformational change is thought to occur7. The only reported NhaA crystal structure so far is of the low pH inactivated form4. Here we describe the active-state structure of a Na+/H+ antiporter, NapA from Thermus thermophilus, at 3 Å resolution, solved from crystals grown at pH 7.8. In the NapA structure, the core and dimerization domains are in different positions to those seen in NhaA, and a negatively charged cavity has now opened to the outside. The extracellular cavity allows access to a strictly conserved aspartate residue thought to coordinate ion binding1, 8, 9 directly, a role supported here by molecular dynamics simulations. To alternate access to this ion-binding site, however, requires a surprisingly large rotation of the core domain, some 20° against the dimerization interface. We conclude that despite their fast transport rates of up to 1,500 ions per second3, Na+/H+ antiporters operate by a two-domain rocking bundle model, revealing themes relevant to secondary-active transporters in general

Enhanced Conformational Sampling using Replica Exchange with Collective-Variable Tempering

The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated in a Hamiltonian replica-exchange scheme. The ladder of replicas is built with different strength of the bias potential exploiting the tunability of well-tempered metadynamics. Using this method, free-energy barriers of individual collective variables are significantly reduced compared with simple force-field scaling. The introduced methodology is flexible and allows adaptive bias potentials to be self-consistently constructed for a large number of simple collective variables, such as distances and dihedral angles. The method is tested on alanine dipeptide and applied to the difficult problem of conformational sampling in a tetranucleotide

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte