Exploring the Consequences of a Representative ``Disallowed'' Conformation of Aib on a 3(10)-Helical Fold

The structural effects of a representative ``disallowed'' conformation of Aib on the 3(10)-helical fold of an octapeptidomimetic are explored. The 1D (H-1, C-13) & 2D NMR, FT-IR and CD data reveal that the octapeptide 1, adopts a 3(10)- helical conformation in solution, as it does in its crystal structure. The C-terminal methyl carboxylate (CO2Me) of 1 was modified into an 1,3-oxazine (Oxa) functional group in the peptidomimetic 2. This modification results in the stabilization of the backbone of the C-terminal Aib (Aib(star)-Oxa) of 2, in a conformation (phi, psi = 180, 0) that is natively disallowed to Aib. Consequent to the presence of this natively disallowed conformation, the 3(10)- helical fold is not disrupted in the body of the peptidomimetic 2. But the structural distortions that do occur in 2 are primarily in residues in the immediate vicinity of the natively disallowed conformation, rather than in the whole peptide body. Non-native electronic effects resulting from modifications in backbone functional groups can be at the origin of stabilizing residues in natively disallowed conformations. (C) 2014 Wiley Periodicals, Inc. Biopolymers

Evolutionary and structural analyses of heterodimeric proteins composed of subunits with same fold

Heterodimeric proteins with homologous subunits of same fold are involved in various biological processes. The objective of this study is to understand the evolution of structural and functional features of such heterodimers. Using a non-redundant dataset of 70 such heterodimers of known 3D structure and an independent dataset of 173 heterodimers from yeast, we note that the mean sequence identity between interacting homologous subunits is only 23-24% suggesting that, generally, highly diverged paralogues assemble to form such a heterodimer. We also note that the functional roles of interacting subunits/domains are generally quite different. This suggests that, though the interacting subunits/domains are homologous, the high evolutionary divergence characterize their high functional divergence which contributes to a gross function for the heterodimer considered as a whole. The inverse relationship between sequence identity and RMSD of interacting homologues in heterodimers is not followed. We also addressed the question of formation of homodimers of the subunits of heterodimers by generating models of fictitious homodimers on the basis of the 3D structures of the heterodimers. Interaction energies associated with these homodimers suggests that, in overwhelming majority of the cases, such homodimers are unlikely to be stable. Majority of the homologues of heterodimers of known structures form heterodimers (51.8%) and a small proportion (14.6%) form homodimers. Comparison of 3D structures of heterodimers with homologous homodimers suggests that interfacial nature of residues is not well conserved. In over 90% of the cases we note that the interacting subunits of heterodimers are co-localized in the cell. Proteins 2015; 83:1766-1786. (c) 2015 Wiley Periodicals, Inc.

Universality of the Stochastic Airy Operator

We introduce a new method for studying universality of random matrices. Let T-n be the Jacobi matrix associated to the Dyson beta ensemble with uniformly convex polynomial potential. We show that after scaling, Tn converges to the stochastic Airy operator. In particular, the top edge of the Dyson beta ensemble and the corresponding eigenvectors are universal. As a byproduct, these ideas lead to conjectured operator limits for the entire family of soft edge distributions. (C) 2015 Wiley Periodicals, Inc.

Continuum in the X-Z-Y Weak Bonds: Z= Main Group Elements

The Continuum in the variation of the X-Z bond length change from blue-shifting to red-shifting through zero-shifting in the X-Z---Y complex is inevitable. This has been analyzed by ab-initio molecular orbital calculations using Z= Hydrogen, Halogens, Chalcogens, and Pnicogens as prototypical examples. Our analysis revealed that, the competition between negative hyperconjugation within the donor (X-Z) molecule and Charge Transfer (CT) from the acceptor (Y) molecule is the primary reason for the X-Z bond length change. Here, we report that, the proper tuning of X-and Y-group for a particular Z-can change the blue-shifting nature of X-Z bond to zero-shifting and further to red-shifting. This observation led to the proposal of a continuum in the variation of the X-Z bond length during the formation of X-Z---Y complex. The varying number of orbitals and electrons available around the Z-atom differentiates various classes of weak interactions and leads to interactions dramatically different from the H-Bond. Our explanations based on the model of anti-bonding orbitals can be transferred from one class of weak interactions to another. We further take the idea of continuum to the nature of chemical bonding in general. (C) 2015 Wiley Periodicals, Inc.

Effect of methylene group insertions on the structural rigidity of Aib containing helices

Nonprotein amino acids are being extensively used in the design of synthetic peptides to create new structure mimics. In this study we report the effect of methylene group insertions in a heptapeptide Boc-Ala(1)-Leu(2)-Aib(3)-Xxx(4)-Ala(5)-Leu(6)-Aib(7)-OMe which nicely folds into a mixed 3(10)-/-helical structure when Xxx= Ala. Analogs of this peptide have been made and studied by replacing central Xxx(4) residue with Glycine (-residue), -Alanine (-la), -aminobutyric acid (Gaba), and epsilon-aminocaproic acid (epsilon-Aca). NMR and circular dichroism were used to study the solution structure of these peptides. Crystals of the peptides containing alanine, -la, and Gaba reveal that increasing the number of central methylene (-CH2-) groups introduces local perturbations even as the helical structure is retained. (c) 2015 Wiley Periodicals, Inc. Biopolymers (Pept Sci) 104: 720-732, 2015.

A C-0 Interior Penalty Method for a Fourth-order Variational Inequality of the Second Kind

In this article, we propose a C-0 interior penalty ((CIP)-I-0) method for the frictional plate contact problem and derive both a priori and a posteriori error estimates. We derive an abstract error estimate in the energy norm without additional regularity assumption on the exact solution. The a priori error estimate is of optimal order whenever the solution is regular. Further, we derive a reliable and efficient a posteriori error estimator. Numerical experiments are presented to illustrate the theoretical results. (c) 2015Wiley Periodicals, Inc.

Archeal lectins: An identification through a genomic search

Forty-six lectin domains which have homologues among well established eukaryotic and bacterial lectins of known three-dimensional structure, have been identified through a search of 165 archeal genomes using a multipronged approach involving domain recognition, sequence search and analysis of binding sites. Twenty-one of them have the 7-bladed -propeller lectin fold while 16 have the -trefoil fold and 7 the legume lectin fold. The remainder assumes the C-type lectin, the -prism I and the tachylectin folds. Acceptable models of almost all of them could be generated using the appropriate lectins of known three-dimensional structure as templates, with binding sites at one or more expected locations. The work represents the first comprehensive bioinformatic study of archeal lectins. The presence of lectins with the same fold in all domains of life indicates their ancient origin well before the divergence of the three branches. Further work is necessary to identify archeal lectins which have no homologues among eukaryotic and bacterial species. Proteins 2016; 84:21-30. (c) 2015 Wiley Periodicals, Inc.

Accelerating method of moments based package-board 3D parasitic extraction using FPGA

In this article, a Field Programmable Gate Array (FPGA)-based hardware accelerator for 3D electromagnetic extraction, using Method of Moments (MoM) is presented. As the number of nets or ports in a system increases, leading to a corresponding increase in the number of right-hand-side (RHS) vectors, the computational cost for multiple matrix-vector products presents a time bottleneck in a linear-complexity fast solver framework. In this work, an FPGA-based hardware implementation is proposed toward a two-level parallelization scheme: (i) matrix level parallelization for single RHS and (ii) pipelining for multiple-RHS. The method is applied to accelerate electrostatic parasitic capacitance extraction of multiple nets in a Ball Grid Array (BGA) package. The acceleration is shown to be linearly scalable with FPGA resources and speed-ups over 10x against equivalent software implementation on a 2.4GHz Intel Core i5 processor is achieved using a Virtex-6 XC6VLX240T FPGA on Xilinx's ML605 board with the implemented design operating at 200MHz clock frequency. (c) 2016 Wiley Periodicals, Inc. Microwave Opt Technol Lett 58:776-783, 2016

3D scaffold alters cellular response to graphene in a polymer composite for orthopedic applications

Graphene-based polymer nanocomposites are being studied for biomedical applications. Polymer nanocomposites can be processed differently to generate planar two-dimensional (2D) substrates and porous three-dimensional (3D) scaffolds. The objective of this work was to investigate potential differences in biological response to graphene in polymer composites in the form of 2D substrates and 3D scaffolds. Polycaprolactone (PCL) nanocomposites were prepared by incorporating 1% of graphene oxide (GO) and reduced graphene oxide (RGO). GO increased modulus and strength of PCL by 44 and 22% respectively, whereas RGO increased modulus and strength by 22 and 16%, respectively. RGO increased the water contact angle of PCL from 81 degrees to 87 degrees whereas GO decreased it to 77 degrees. In 2D, osteoblast proliferated 15% more on GO composites than on PCL whereas RGO composite showed 17% decrease in cell proliferation, which may be attributed to differences in water wettability. In 3D, initial cell proliferation was markedly retarded in both GO (36% lower) and RGO (55% lower) composites owing to increased roughness due to the presence of the protruding nanoparticles. Cells organized into aggregates in 3D in contrast to spread and randomly distributed cells on 2D discs due to the macro-porous architecture of the scaffolds. Increased cell-cell contact and altered cellular morphology led to significantly higher mineralization in 3D. This study demonstrates that the cellular response to nanoparticles in composites can change markedly by varying the processing route and has implications for designing orthopedic implants such as resorbable fracture fixation devices and tissue scaffolds using such nanocomposites. (c) 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 104B: 732-749, 2016.

Bibliografía argentina de peces de agua dulce.

Espanol: En la presente lista bibliográfica fueron recopiladas las referencias sobre los peces continentales de la Argentina, del período comprendido entre mediados del siglo XVIII y fines del año 2005. Incluye las listas bibliográficas publicadas durante los años 1981 a 2004, y las citas no mencionadas en ellas. Se incluyeron el ISSN o ISBN según correspondiera, la abreviatura oficial y el lugar de origen de las publicaciones. En algunos casos, los ISSN, las abreviaturas de los nombres de las publicaciones o su procedencia, mencionados en los catálogos, no coinciden con los de la home page de la publicación. Una bibliografía puede ser muy rica y aún estar incompleta. Requiere de sus lectores algún interés histórico, y aún un interés profundo por su tema. Ante una bibliografía, muchos investigadores preferirían no encontrar algunas referencias, y de hecho, muchas son oportunamente olvidadas. Por no saber como hacerlo, o por menosprecio, estas listas raramente son citadas en los trabajos, aunque sobre algunos temas en particular, sería realmente difícil formarse una idea si las bibliografías no existieran. Aún desde el comienzo es complicado precisar un criterio de inclusiones. Por ejemplo, gran parte de la ictiofauna Argentina se encuentra también en Brasil. ¿Justifica esto incluir informes perdidos sobre artes de pesca en una cuenca distante? ¿Deben los clásicos, que todo el mundo conoce y el que se inicia encontrará sin dificultad, ser incluidos? Aún a un grupo que se dedicara full time a este trabajo, le sería difícil verificar la precisión de las citas antiguas, en las que fechas y autoría cambian según la investigación histórica. En una bibliografía más o menos general, la perfección atenta contra la publicación. Sin embargo, pensamos que es conveniente hacerlas. Una mirada a este volumen, muestra la enorme cantidad de desarrollos en muchos temas, y la regla que uno de nosotros ha mencionado desde hace tiempo: siempre hay más publicado sobre un tema de lo que uno cree. La sospecha de que con sólo mirar lo que está hecho, muchos subsidios podrían utilizarse para algo más útil que algunas evaluaciones repetidas de recursos o biodiversidad, es un poco pesimista y no haremos perder trabajos insistiendo en eso. Cada generación elige sus metas, su propia base epistemológica, sus trabajos preferidos y los que desecha. Aún en trabajos perdidos o de mala calidad, es posible encontrar datos valiosos. Ningún proyecto, por mejor diseñado que esté, podrá mostrar en el presente los organismos que vivían en el pasado en un lugar en el que las condiciones han cambiado, o lo hará en términos de otra disciplina. En los temas aplicados la información del pasado puede ser importantísima. Aún en una disciplina tan conservadora como la nomenclatura, los cambios pueden ser exasperantes; no pueden serlo menos en las que intrínsecamente, como la ecología, es lo que estudian. Para dar una idea más precisa del desarrollo de la ictiología en la Argentina, esta lista podría ir acompañada de una apreciación crítica. Entendemos que una tarea así exige un trabajo diferente, de cierta magnitud y con no pocos elementos históricos. Aunque tiene deficiencias, la ictiología argentina constituye una acumulación de conocimientos de considerable calidad y pertinencia para la historia natural de América del Sur. Dejamos a los lectores que cada uno haga la suya. English: For the present list, references on freshwater fishes of Argentina were compiled from the period between middle XVIII Century and the end of the year 2005. It includes previous lists published during 1981 to 2004, and references not mentioned therein. The ISSN o ISBN numbers were included, as well as the official abbreviations and the place of origin of the periodicals. In some cases, these data as quoted in catalogs, do not agree with those in the home page of the publication. A bibliography may be very rich and anyway never complete. It requires from its readers some historic interest and indeed a deep interest on his (her) subject. Browsing a bibliography, many researchers would prefer not to find some references, and in fact, sometimes they forget some of them. Not imagining how to do it, or because people do not concede importance to them, bibliographic lists are rarely quoted in papers, though some subjects would be rather difficult to understand if list of publications would not exist. Even from the beginning, it is difficult to precise a criterion of inclusions. For example, many Argentine fishes occur also in Brazil. Does this justify the inclusion of grey reports on a distant basin? Should classic works, that everybody knows and are easily found, be included? Is near impossible, even for a group dedicated full time to this work, to verify the precision of old citations, whose dates and authorship change according to authorities and historical research. In a more or less general bibliography, completeness is against publication. Nevertheless, we think that is convenient to prepare these lists. A look at this volume shows the enormous developments in many subjects, and the rule that one of us mentioned long ago: there are always more papers on any subject than one suspects. Looking at what has already been done raises the suspicion that many grants could be used for something more useful than repeated evaluations of biodiversity or resources. This is a bit pessimistic, and we do not want to erase working opportunities. Each generation chooses its targets, its own epistemological base, its preferred papers and those that rejects. Even in lost or bad quality papers, the possibility of finding valuable information exists. No project, whatever the appropriateness of its design, could show at present which organisms lived in the past in a place where environmental conditions have changed, or it will do it in terms of another discipline. In applied subjects, information from the past can be very important. Even in a conservative discipline as nomenclature, changes can be exasperating. They are not lesser in those like ecology, where change itself is studied. To provide a more precise idea of the development of ichthyology in Argentina, this list could be accompanied by a critical appreciation. We understood that such an aim requires a different work, with no few historical elements and of certain magnitude. In spite of some deficiencies, Argentine ichthyology, resulting from collaboration of both local and foreign people, constitutes a bulk of knowledge of considerable quality and pertinence for the natural history of South America. We leave each reader to make his (or her) own evaluation. (Texto en Espanol. PDF tiene cien setenta paginas.)

Sediment Quality in Puget Sound Year 3 - Southern Puget Sound

As a component of a three-year cooperative effort of the Washington State Department of Ecology and the National Oceanic and Atmospheric Administration, surficial sediment samples from 100 locations in southern Puget Sound were collected in 1999 to determine their relative quality based on measures of toxicity, chemical contamination, and benthic infaunal assemblage structure. The survey encompassed an area of approximately 858 km2, ranging from East and Colvos Passages south to Oakland Bay, and including Hood Canal. Toxic responses were most severe in some of the industrialized waterways of Tacoma’s Commencement Bay. Other industrialized harbors in which sediments induced toxic responses on smaller scales included the Port of Olympia, Oakland Bay at Shelton, Gig Harbor, Port Ludlow, and Port Gamble. Based on the methods selected for this survey, the spatial extent of toxicity for the southern Puget Sound survey area was 0% of the total survey area for amphipod survival, 5.7% for urchin fertilization, 0.2% for microbial bioluminescence, and 5- 38% with the cytochrome P450 HRGS assay. Measurements of trace metals, PAHs, PCBs, chlorinated pesticides, other organic chemicals, and other characteristics of the sediments, indicated that 20 of the 100 samples collected had one or more chemical concentrations that exceeded applicable, effects-based sediment guidelines and/or Washington State standards. Chemical contamination was highest in eight samples collected in or near the industrialized waterways of Commencement Bay. Samples from the Thea Foss and Middle Waterways were primarily contaminated with a mixture of PAHs and trace metals, whereas those from Hylebos Waterway were contaminated with chlorinated organic hydrocarbons. The remaining 12 samples with elevated chemical concentrations primarily had high levels of other chemicals, including bis(2-ethylhexyl) phthalate, benzoic acid, benzyl alcohol, and phenol. The characteristics of benthic infaunal assemblages in south Puget Sound differed considerably among locations and habitat types throughout the study area. In general, many of the small embayments and inlets throughout the study area had infaunal assemblages with relatively low total abundance, taxa richness, evenness, and dominance values, although total abundance values were very high in some cases, typically due to high abundance of one organism such as the polychaete Aphelochaeta sp. N1. The majority of the samples collected from passages, outer embayments, and larger bodies of water tended to have infaunal assemblages with higher total abundance, taxa richness, evenness, and dominance values. Two samples collected in the Port of Olympia near a superfund cleanup site had no living organisms in them. A weight-of-evidence approach used to simultaneously examine all three “sediment quality triad” parameters, identified 11 stations (representing 4.4 km2, 0.5% of the total study area) with sediment toxicity, chemical contamination, and altered benthos (i.e., degraded sediment quality), 36 stations (493.5 km2, 57.5% total study area) with no toxicity or chemical contamination (i.e., high sediment quality), 35 stations (274.1 km2, 32.0% total study area) with one impaired sediment triad parameter (i.e., intermediate/high sediment quality), and 18 stations (85.7km2, 10.0% total study area) with two impaired sediment parameters (i.e., intermediate/degraded quality sediments). Generally, upon comparison, the number of stations with degraded sediments based upon the sediment quality triad of data was slightly greater in the central Puget Sound than in the northern and southern Puget Sound study areas, with the percent of the total study area degraded in each region decreasing from central to north to south (2.8, 1.3 and 0.5%, respectively). Overall, the sediments collected in Puget Sound during the combined 1997-1999 surveys were among the least contaminated relative to other marine bays and estuaries studied by NOAA using equivalent methods. (PDF contains 351 pages)

Die Fangmengen an Nordseegarnelen und fischereilicher Aufwand im europäischen Vergleich - Langzeitserien und saisonale Übersicht

Among other tasks the “Working Group on Crangon Fisheries and Life Cycle” of the “International Council for the Exploration of the Sea” collects data on landings and effort in the North Sea brown shrimp fisheries by country. Landings per unit effort data are calculated and all are compared on basis of long-term series as well as on seasonal basis. The development for each country is described and compared for the year 2001 to the ten-year average from 1992 to 2001 were possible, as some data are missing especially for the Netherlands. While the Dutch and British fleets increased their landings substantially in 2001 compared to the previous years, Danish,German and Belgian fishermen had reduced landings. There are regional differences in fishing pattern between the countries, especially Denmark versus the rest of Europe. Effort measures remain incomparable between the countries, and fluctuations in landings per unit effort data seem to be in a normal biological range, giving no reason for concern at present for the situation of brown shrimp stocks in the North Sea. An improvement of the data basis is required and possibly achievable by the EU logbook system being in force for brown shrimp fisheries as well.

Winterfischerei auf Garnelen. Die Anteile der europäischen Garnelenflotten an den Anlandungen von Crangon crangon im Zeitraum Januar bis März der Jahre 1990 bis 1999

„Winter fishery“ on brown shrimp does not imply a special type of fishery. It merely means the continuation of the standard fishing procedure of parts of the fleet during wintertime, when the majority of the mostly smaller vessels stay in harbour due to generally unfavourable weather conditions for their activity. During 1990 to 1999 mean European wide landings in January and February summedup to 854 tonnes making up to only 4 % of the mean annual landings (21 805 t). While German vessels landed0.7 % (68.7 t) of their mean annual landings during that period, the other countries caught about 7 % of their individual, mean annual landings at the same time. The Netherlands and Denmark contributed highest tonnages of 580and 110 tonnes, respectively, to the total European landings, making up 81 % of them. As about 70 % of brown shrimp may carry eggs in January, the winter fishery took a mean total of about 2.15 x 1012brown shrimp eggs out of the stocks in that period annually. As there is no reliable assessment available concerning the brown shrimp stocks, it is despite of these high losses of eggs not possible to trace a negative effect of the winter fishery in scientific terms. However, precautional catch reductions in winter would be in favour of higher survival rates of eggs, which are the carrying source for the recruitment of brown shrimp stocks and catches in forthcoming summer and autumn seasons according to Dutch investigations.

Saisonale und regionale Unterschiede zwischen den 0-Gruppen-Schollen-Discards in der deutschen Garnelenfischerei

Shrimping in the waddensea is frequently considered to significantly reduce the numbers of juvenile plaice . This investigation aims to reveal the seasonal and regional differences regarding discards in the German waddensea and sets the results in relation to the bycatch projects with German participation. Furthermore, methodological aspects are evaluated to find possible effects on the estimation of the netted numbers. The bycatch problem exists predominantly throughout the summer season, but high catches of juvenile plaice can occur occasionally in autumn. The discard issue seems to be most important in the East Frisian region, while the Elbe and Schleswig-Holstein areas are of lesser importance. Considering the distribution of the fish in the environment is as indispensable as sampling of the shrimp fleet with optimum representativity. There are indices that the contribution of the Dutch shrimp fleet to the discard mortality of juvenile plaice was underestimated in the recent past. A combination of time and area closures as restrictions in combination with the extensive application of selective gears could possibly gain the best protection for the affected species.