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Wyniki wyszukiwania dla: conformational search
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Investigations of quasi-static vortex structures in 2D sand specimen under passive earth pressure conditions based on DEM and Helmholtz-Hodge vector field decomposition.
PublikacjaArtykuł przedstawia wyniki obliczeń quasi-statycznych struktur wirowych w 2-wymiarowej próbce piasku w warunkach pasywnego parcia gruntu. Zastosowano metodę elementów dyskretnych i dekompozycję Helmholtza-Hodge’a pola wektorowego. Stwierdzono bliską zależność między wirami a miejscem powstania strefy lokalizacji odkształceń stycznych.
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Badania porównawcze docierania powierzchni płaskich elementów miedzianych, ceramicznych i z węglików spiekanych = Comparative research of lapping of flat surfaces of parts made from copper, ceramics and sintered carbides
PublikacjaPrzedstawiono badania porównawcze jakości i intensywności docierania elementów miedzianych, ceramicznych i z węglików spiekanych. Analizowano skażenie powierzchni miedzi ścierniwem oraz porównano mechanizmy usuwania materiału w przypadku obróbki metali i ceramiki.
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13th International Conference on Conservative Management of Spinal Deformities and First Joint Meeting of the International Research Society on Spinal Deformities and the Society on Scoliosis Orthopaedic and Rehabilitation Treatment – SOSORT-IRSSD 2016 meeting
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A Novel [4+2] Cycloaddition Reaction Involving Lawesson’s Reagent. Structure and Specific Fragmentations of a New Cyclic 1,2-Thiaphosphinane-4-one
PublikacjaA crude morpholine enamine of acetone treated with Lawesson’s reagent unexpectedly yielded a six-membered thiaphosphinane-4-one. This compound is the first example of a new class of heterocycles. It has been proven that it is formed from 4-methyl-2-morpholino-1,3-pentadiene which is usually present in crude morpholine enamine batches. A mechanism of this regioselective reaction was postulated and a characteristic chair-like conformation...
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Fire-induced spalling of ultra-high performance concrete: A systematic critical review
PublikacjaUltra-high performance concrete (UHPC) is a novel concrete class characterized by a compressive strength of more than 150 MPa. One of the most significant drawbacks of employing UHPC is that is very low permeability owing to its great compactness of dense structure increases the risk of fire-induced spalling. It is challenging for fire safety and structural engineers to predict and analyze this issue due to the lack of widely accepted...
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Impact of AlphaFold on structure prediction of protein complexes: The CASP15‐CAPRI experiment
PublikacjaWe present the results for CAPRI Round 54, the 5th joint CASP-CAPRI protein assembly prediction challenge. The Round offered 37 targets, including 14 homodimers, 3 homo-trimers, 13 heterodimers including 3 antibody–antigen complexes, and 7 large assemblies. On average 70 CASP and CAPRI predictor groups, including more than 20 automatics servers, submitted models for each target. A total of 21 941 models submitted by these groups...
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Crystal structures of eight- and ten-membered cyclic bisanisylphosphonothioyl disulfanes and comparison with their P-ferrocenyl analogues
PublikacjaTwo new crystal structures of eight- and ten-membered cyclic bisanisylphosphonothioyl disulfanes, namely 2,5-bis(4-methoxyphenyl)-1,6,3,4,25,55- dioxadithiadiphosphocane-2,5-dithione, C16H18O4P2S4, and 2,5-bis(4-methoxyphenyl)-1,6,3,4,25,55-dioxadithiadiphosphecane-2,5-dithione, C18H22O4P2S4, have been determined and compared to structures of the ferrocenyl analogues. The eight-membered rings have similar conformations (TBC) but...
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Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublikacjaThe achievement of highly efficient power conversion efficiency (PCE) is a big concern for non-fullerene organic solar cells (NF-OSCs) because PCE can depend on numerous variables. Here, new five novel acceptor molecules without fullerenes were developed and investigated using DFT (density functional theory) and TD-DFT (time dependent-density functional theory). Compared to the recently synthesized molecule (PZ-dIDTC6), the developed...
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Gotowy na eksperyment. [Wywiad z dr hab. inż. arch. Erwinem Herzbergerem z Uniwersytetu w Stuttgarcie]
PublikacjaWywiad z dr hab. inż. arch. Erwinem Herzbergerem - profesorem w Instytucie Projektowania i Prezentacji (Institut fr Darstellen und Gestalten Lehrstuhl I) na Wydziale Architektury i Urbanistyki Uniwersytetu w Stuttgarcie na temat jego sposobu nauczania studentów odczuwania przestrzeni i eksperymentalnego podejścia do tematu projektowania. Wywiad przeprowadzony został podczas polsko-niemieckich studenckich warsztatów pt. ''Taki...
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Large‐Scale Traveling Ionospheric Disturbances Over the European Sector During the Geomagnetic Storm on March 23–24, 2023: Energy Deposition in the Source Regions and the Propagation Characteristics
PublikacjaMultiple Large-Scale Traveling Ionospheric Disturbances (LSTIDs) are observed in the European sector in both day-time and night-time during the magnetic storm on March 23–24, 2023. The Total Electron Content (TEC) observation from a network of GNSS receivers shows the propagation of LSTIDs with amplitudes between around 0.5 and 1 TECU originating from auroral and polar cusp regions down to southern Europe (35°N) with velocities...
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3D modelling of beach topography changes caused by the tombolo phenomenon using terrestrial laser scanning (TLS) and unmanned aerial vehicle (UAV) photogrammetry on the example of the city of Sopot
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Effects of Store Brand Perceived Risk on Buyers’ Behavior – Four Decades of Research Overview = Wpływ postrzeganego ryzyka związanego z markami własnymi na zachowania nabywców – przegląd czterech dekad badań
PublikacjaAbstract. The aim of this paper is to present the concept of store brand perceived risk and the most important studies on its measurement that were being conducted for 40 years. For this purpose, an extensive literature review is introduced. Some aspects of the risk constructs and major effects of store brand perceived risk are emphasized. This paper provides key directions to brand managers regarding store brand assortment.
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Wstępne wyniki badań dostępności sieci ASG-Eupos podczas inwentaryzacji trasy kolejowej Kościerzyna - Kartuzy = Preliminary research results of ASG-Eupos network availability during surveying of Kościerzyna-Kartuzyrailway route
PublikacjaW artykule przedstawiono wyniki pomiarów dostępności określonej wartości błędu współrzędnych, wyznaczonych przy wykorzystaniu sieci ASG-EUPOS, uzyskane podczas pomiarów inwentaryzacyjnych testowego odcinka linii kolejowej. Pomiary z wykorzystaniem4 odbiorników GNSS przeprowadzono w miesiącu lutym bieżącego roku na odcinku trasy kolejowej Kościerzyna - Kartuzy. Program badań zakładał montaż, na pokładzie platformy kolejowej napędzanej...
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Early Stages of RNA-Mediated Conversion of Human Prions
PublikacjaPrion diseases are characterized by the conversion of prion proteins from a PrPC fold into a disease-causing PrPSC form that is self-replicating. A possible agent to trigger this conversion is polyadenosine RNA, but both mechanism and pathways of the conversion are poorly understood. Using coarse-grained molecular dynamic simulations we study the time evolution of PrPC over 600 μs. We find that both the D178N mutation and interacting...
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Molecular geometry and optical activity of helically chiral N-nitrosamines derived from 1,2,3,4-tetrahydro- and 1,2,3,4,7,8,9,10-octahydro-1,10-phenanthroline
PublikacjaX-ray crystallographic analysis of the title N-nitrosamines revealed that they assume helical conformations in the solid state. Nitrosamines 1b and 2b were resolved by inclusion crystallization with optically active diols (TADDOLs). The absolute configuration of the guest molecules in the complexes 1b·3b and 2b·3b was assigned as M. The optical activity of the resolved compounds is manifested by their solid state CD spectra, which...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublikacjaN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Seasonal Patterns and Trends in Dermatoses in Poland
PublikacjaThe amount of data available online is constantly increasing, including search behavior and tracking trends in domains such as Google. Analyzing the data helps to predict patient needs and epidemiological events more accurately. Our study aimed to identify dermatology-related terms that occur seasonally and any search anomalies during the SARS-CoV-2 pandemic. Methods: The data were gathered using Google Trends, with 69 entries...
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Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
PublikacjaThe structure of B-DNA, the physiological form of the DNA molecule, has been a central topic in biology, chemistry and physics. Far from uniform and rigid, the double helix was revealed as a flexible and structurally polymorphic molecule. Conformational changes that lead to local and global changes in the helix geometry are mediated by a complex choreography of base and backbone rearrangements affecting the ability of the B-DNA...
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Multi-stage magnetic-fluid seals for operating in water - life test procedure, test stand and research results. Part II Results of life tests of multi-stage magnetic - fluid seal operating in water
PublikacjaThe edge criteria for magnetic-fluid seals durability research were described in previous article [24] and now the tests results are presented. The tests were made with three magnetic fluids using various magnets quantity in magnetic assemblies. If values obtained in the repeated test deviated by more than 10 % from results of the first test an additional control test was made for final characteristics. The characteristics are:...
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Analyzing the Geometry of the Turnouts and Their Adjustment Basing on the Tacheometer Measurements
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The role of ergonomics in architectonic and marketing operations
PublikacjaThe 20th century, along with the development of mass culture, brought a rapid increase of marketing communications significance. At first, this branch of art had an informational function associated with advertising operations. Nowadays, an increase of marketing specialists’ interest in influencing a human being by the space they stay in may be observed. Ergonomics plays an important role in such operations. The aim of this article...
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Simulation model for evaluation of QOS dynamic routing
PublikacjaCurrent informational networks use a large variety of technologies to support data exchange. Most of them are focused on IP protocol and include mechanisms which by definition should supply demanded QoS. One of those mechanisms is efficient path calculation - routing. Traffic offered to the network can change very rapidly in short term. Routing should support such traffic changes and all the time calculate valid paths in terms...
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Orthodontic characteristics of maxillary arch deficiency in 5-year-old patientsundergoing unilateral cleft lip and palate repair with and withoutearly gingivoplasty
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Polycyclic aromatic hydrocarbons as test probes to investigate the retention behavior of 1,3-alternate calix[4]arene silica-bonded stationary phases
PublikacjaA series of polycyclic aromatic hydrocarbons (PAHs) of different size and shape has been used to characterize the chromatographic behavior of five calix[4]arene stationary phases in 1,3-alternate conformation synthesized in our laboratory. The selection of linear, fourring nonlinear, and five-ring PAHs gave data on selectivity changes across range of the calix[4]arene columns. Retention of the 12 aromatic solutes has been evaluated...
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Stimulated by cyclodextrins high yield synthesis of azocrown analogues comprising pyrrole or imidazole residues
PublikacjaThe influence of cyclodextrins (CDs) on the formation of azocrown ethers comprising pyrrole, imidazole and substituted imidazole has been studied. Pyrrole, imidazole, 2-methyl-, 4-methyl- and 4-phenylimidazole were coupled with bisdiazonium salts derived from bis-1,5-(2-aminophenoxy)-3-oxapentane or bis-1,8-(2-aminophenoxy)-3,6-dioxaoctane to form macrocyclic compounds with two azo units. The syntheses were performed under standard...
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Lower rim substituted p-tert-butylcalix[4]arene; Part 14. Synthesis, structures and binding studies of calix[4]arene thioamides
PublikacjaA number of p-tert-butylcalix[4]arene thioamides were synthesized and characterized by 1H-NMR and elemental analysis. Compounds 1-5 are O-substituted derivatives with -CH2-C(=S)-N-X groups, where NX = morpholidyl, NEt2, NHC2H4Ph, NHCH2Ph and NHEt,respectively. The X-ray structures of the ligands 1, 3, 5 and of the complex 3Pb(ClO4)2, (compound 6), are presented and their slightly distorted cone conformation is established. The...
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Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublikacjaSelf-assembled bi- and polymetallic complexes of CoII, NiII, ZnII, and CdII were obtained by the reaction of 4,4′-azopyridine (azpy) with metal tri-tert-butoxysilanethiolates (Co, 1; Cd, 2), acetylacetonates (Ni, 3; Zn, 4), and acetates (Cd, 5). All compounds were characterized by single-crystal X-ray structure analysis, elemental analysis, FTIR spectroscopy, and thermogravimetry. Complexes 1, 2 and 4, 5 exhibit diverse structural...
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Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublikacjaCathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublikacjaCoarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials sciences because they enable us to cover the size- and time-scales by several orders of magnitude larger than those available all-atom simulations, while largely keeping the details of the systems studied. The coarse-grained approaches differ by the scheme of reduction and by the origin...
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Tożsamość układu przestrzennego miast islamskich na przykładzie miasta Sa-na´a w Jemenie.**2004, 166 s. 119 rys. 9 tab. bibliogr. 82 poz. maszyn. Rozprawa doktorska: /14.01.2004/ P. Gdań. Wydz. Arch. Promotor: prof. dr hab. inż. arch. W. Anders.
Publikacja.
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Searching for innovation knowledge: insight into KIBS companies
PublikacjaThe paper analyses the activity of research for “innovation knowledge”—here defined as knowledge that can lead to the introduction of service innovations—by Knowledge-Intensive Business Services (KIBS) companies. It proposes a classification of the possible search approaches adopted by those companies based on two dimensions: the pro-activity of search efforts and the source primarily used. Such classification is then discussed...
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Cost-effective methods of fabricating thin rare-earth element layers on SOC interconnects based on low-chromium ferritic stainless steel and exposed to air, humidified air or humidified hydrogen atmospheres
PublikacjaMost oxidation studies involving interconnects are conducted in air under isothermal conditions, but during real-life solid oxide cell (SOC) operation, cells are also exposed a mixture of hydrogen and water vapor. For this study, an Fe–16Cr low-chromium ferritic stainless steel was coated with different reactive element oxides – Gd2O3, CeO2, Ce0.9Y0.1O2 – using an array of methods: dip coating, electrodeposition and spray pyrolysis....
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Technika wyłączania, zmniejszająca skutki zwarć łukowych. - Tł. z Plant Engineering, March 2007. - Tyt. oryg.: Circuit breaker technology reduces arc flash risk / Patricia E. Chandler
PublikacjaW artykule podano sposoby zmniejszania skutków zwarć łukowych oraz opisano zalety nowoczesnych wyłączników ograniczających prądy zwarciowe. Podano możliwości układów elektronicznych w monitorowaniu parametrów elektrycznych instalacji, stanu pracy wyłączników i wykrywaniu zwarć.
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Analyzing the Geometry of the Turnouts and Their Adjustment Basing on the Tacheometer Measurements
PublikacjaThe article presents the results of tacheometric measurements of a station throat, as well as the method of data preparation and analysis. The calculations covered the verification of the geometry and the location of railway turnouts and crossings. The analyses were performed for the selected parameters of the turnout geometry, including their lengths and track gauge in main sections. In addition, the data were analyzed to confirm...
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Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
PublikacjaThis article presents crystal structures of chalcogenadiazolecarboxylic acids bearing both a hydrogen and a chalcogen bond donor. The selected molecules varied in the size of the aromatic unit, the chalcogen atom and/or the position of the carboxyl group in the core structure. The most common synthons in their lattice are "R" _"2" ^"2" (8) self-complementary acid dimers or four-membered [Ch···N]2 rings. Supramolecular synthons...
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Impact evaluation of a cycling promotion campaign using daily bicycle counters data: The case of Cycling May in Poland
PublikacjaThe promotion of active and sustainable transport modes as an alternative to motorised individual transport has become a key policy priority in Europe, to reduce air pollution, road congestion, noise, traffic injuries, and the adverse health outcomes of sedentary lifestyles. Policymakers are implementing a wide range of measures to encourage this shift in attitudes and behaviours. These interventions are most valuable when targeting...
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Towards sugar-derived polyamides as environmentally friendly materials
PublikacjaAs part of our ongoing study investigating isohexide-based polyamides, we have synthesized isosorbide(bis(propan-1-amine)) (DAPIS) and studied its reactivity in the polymerization towards fully biobased polyamides. Polycondensation of nylon salts with various contributions of DAPIS afforded a family of homo- and copolyamides, which were characterized using complementary spectroscopic techniques. The chemical structure of the materials...
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Orthodontic characteristics of maxillary arch deficiency in 5-year-old patients undergoing unilateral cleft lip and palate repair with and without early gingivoplasty
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Opracowanie optymalnych warunków rozdzielania i identyfikacji metabolitów ro lin z rodzaju droseraceae, z zastosowaniem wysokosprawnej kolumnowej chromatografii cieczowej= A research on the composition of eluent for separation of plant metabolites by column reversed phase liquid chromatography
PublikacjaOd kilku lat na świecie trwają badania składników roślin owadożernych wykazujących atrakcyjne właściwości biologicznie czynne, tj. działanie przeciwbakteryjne, przeciwgrzybowe, antyoksydacyjne, a być może, także, przeciwnowotworowe. Pozyskiwanie substancji biologicznieaktywnych z materiału naturalnego, na drodze hodowli in vitro a następnie ekstrakcji i rozdzielania jest bardziej korzystne pod względem ekonomicznym, niż ich wytwarzanie...
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A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublikacjaIn this theoretical work, we present a spectroscopic analysis of the cis/trans-isomers of a molecular switch, penta-2,4-dienoic acid, attached to gold clusters of different size (1, 2 and 20 gold atoms). We have simulated 4 different spectroscopic techniques: Infrared spectroscopy, normal Raman scattering, absorption spectra and resonance Raman scattering. We discuss how the position and the conformation of the molecule determine...
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Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublikacjaThe reactions between o-vanillin and three isomeric aminopyridines lead to imines of diverse spatial conformation and reactivity. The direct products of these simple reactions carried out in methanol are either imine compounds formed in the reactions of 2- amino- and 3-aminopyridine with o-vanillin or the α-aminoether formed in the reaction of o-vanillin with 4-aminopyridine. The Schiff-type derivative of 4-aminopyridine and o-vanillin,...
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AMCA to TAMRA long range resonance energy transfer on a flexible peptide
PublikacjaFörster resonance energy transfer between 7-amino-4-methyl-3-coumarinylacetic acid, (AMCA, donor) and 5- carboxytetramethylrhodamine, (TAMRA, acceptor) bound to Lys(AMCA)-Gly-Pro-Arg-Ser-Leu-Ser-Gly-Lys (TAMRA)-NH2 peptide is demonstrated by various spectroscopic techniques in glycerol at room temperature. In particular, nonexponential character of fluorescence intensity decay evidences the distance distribution between the donor...
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Influence of temperature and interactions with ligands on dissociation of dsDNA and ligand-dsDNA complexes of various types of binding : an electrochemical study.
PublikacjaSeveral medicinally important compounds that bind to dsDNA strands via intercalation (C-1311, C-1305, EtBr), major groove binding (Hoechst 33258) and covalent binding (cis-Pt) were examined. The obtained results suggest that both the transfer of conformation B to C and the denaturation process, for the ligand-dsDNA complexes, except for covalently bound cis-Pt, took place at higher temperatures compared to the unbound helix. Furthermore,...
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Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublikacjaIn this study, the interaction of cisplatin (1) and two potential antitumoral Pt(II) complexes (2 and 3) with a model DMPC bilayer was investigated by multinuclear NMR spectroscopy and MD simulations in order to understand its implication for the different antitumoral properties shown by the three complexes. In particular, 31P, 13C and 2H solid state NMR experiments were performed to obtain information on the phase structure, phase...
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SEA SLUGG - Student Experiment Again: Submarine Launched into μGravity from Gdansk
PublikacjaSearch for extraterrestrial life has been a drive wheel for space technology research for half a century. Recentresearch in astrobiology suggests that underwater oceans on Jovian moon Europa, Saturnian moon Titan and possiblyasteroids may be a potential habitat for such microbial life. The unique combination of an actively recycled ice shelland rocky, possibly magmatic interior may give rise to a geochemical system suitable...
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Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublikacjaTelomeres are complex nucleoprotein assemblies that play a vital role in the maintenance of functional ends of linear chromosomes. Telomeric DNA, composed of tandem repeats of the 5'-TTAGGG-3' motif, solves the so-called end replication problem: as chromosomes shorten with each cell division, no information is lost, and the telomere can be re-extended. In the cell, many protein factors regulate telomere length, nuclear positioning...
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Fast multi-objective design optimization of microwave and antenna structures using data-driven surrogates and domain segmentation
PublikacjaPurpose Strategies and algorithms for expedited design optimization of microwave and antenna structures in multi-objective setup are investigated. Design/methodology/approach Formulation of the multi-objective design problem oriented towards execution of the population-based metaheuristic algorithm within the segmented search space is investigated. Described algorithmic framework exploit variable fidelity modeling, physics- and...
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The Application of the IODA Document Architecture to Music Data
PublikacjaThis paper is concerned with storing music data with the use of document architecture called Interactive Open Document Architecture (IODA). This architecture makes it possible to create documents which are executable, mobile, interactive and intelligent. Such documents consist of many files that are semantically related to each other. Semantic links are defined in XML files which are a part of a document. IODA documents with music...
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Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublikacjaThe photoinduced dynamics of a series ofterpyridine 4H-imidazole-ruthenium complexes, which constitutea new family of panchromatic dyes, is investigated. Thedynamics involves two excited states localized within the 4Himidazolesphere. Upon MLCT excitation, an excited state ispopulated, which is localized on the central part of the 4Himidazoleligand caused by its nonplanar conformation. Thepopulation of the second excited state is...
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<i>N,N,N</i>-Trimethyl-N-(methyl 5-deoxy-2,3-<i>O</i>-isopropylidene-β-D-ribofuranosid-5- yl)ammonium 4-methylbenzenesulfonate sesquihydrate.
PublikacjaThe structure of the title compound, [C12H24NO4][C7H7O3S]·1.5H2O, contains alternating layers parallel to (001) of hydrophobic and polar character, stabilized by C-H...O hydrogen bonding. The furan ring adopts an envelope conformation with the C(OMe) atom as the flap, and the dioxolane ring is twisted about one of the O-C(methine) bonds. A comparison to related compounds is presented. The tosylate-O atoms were disordered over two...