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Towards the Application of Structure-Property Relationship Modeling in Materials Science: Predicting the Seebeck Coefficient for Ionic Liquid/Redox Couple Systems
PublikacjaThis work focuses on determining the influence of both ionic liquid (IL) type and redox couple concentration on Seebeck coefficient values of such a system. The quantitative structure property relationship (QSPR) and read-across techniques are proposed as methods to identify structural features of ILs (mixed with LiI/I2 redox couple), which have the most influence on the Seebeck coefficient (Se) values of the system. ILs consisting...
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Structure-function analysis of decay-accelerating factor: identification ofresidues important for binding of the Escherichia coli Dr adhesin and complement regulation
PublikacjaZidentyfikowano ważne dla wiązania adhezyny Dr uropatogennych Escherichiacoli reszty aminokwasowe w ludzkim receptorze DAF SCR-3.
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Optical investigation of molecular structure of sophisticated materials forphotonics. Photonics Applications in Astronomy, Communications, Industry and High Energy Physics Experiments.
PublikacjaZastosowano komplementarne metody optyczne: spektroskopię ramanowską oraz spektroskopię w podczerwieni do badania reakcji zachodzących w czasie wytwarzania polimerów hybrydowych metodą zol-żel. Otrzymane rezultaty umożliwiły uszczegółowienie opisu reakcji hydrolizy monomerów w trakcie żelowania.
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Influence of synthesis conditions on glass formation, structure and thermal properties in the Na 2 O-CaO-P 2 O 5 system doped with Si 3 N 4 and Mg
PublikacjaOxynitride phosphate glasses and glass-ceramics were prepared using new synthesis routes for phosphate glasses. Materials were melted from pre-prepared glass samples in the system Na-Ca-P-O with addition of Mg and/or Si3N4 powders under different preparation conditions. The melting process was conducted at 1000–1500 °C either under air or nitrogen atmosphere to obtain materials with different nitrogen content. Their topography...
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Jacek Oskarbski dr hab. inż.
OsobyAssociate professor (D.SC.Eng.) in the Department of Civil Engineering at the Gdansk University of Technology. Main research areas are traffic modeling and forecasting, transport planning, intelligent transport systems, traffic engineering, and mobility management. A graduate of the University (1994). He worked as road planner in BPBK and Transprojekt Gdański Office (1993-1996). Pposition of assistant in the Highway Engineering...
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On the generalized model of shell structures with functional cross-sections
PublikacjaIn the present study, a single general formulation has been presented for the analysis of various shell-shaped structures. The proposed model is comprehensive and a variety of theories can be used based on it. The cross-section of the shell structure can be arbitrarily analyzed with the presented equations. In other words, various types of shell structures, including cylindrical, conical, spherical, elliptical, hyperbolic, parabolic,...
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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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Empty in summer, crowded during migration? Structure of assemblage, distribution pattern and habitat use by bats (Chiroptera: Vespertilionidae) in a narrow, marine peninsula
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What determines export structure in the EU countries? The use of gravity model in international trade based on the panel data for the years 1995-2015
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Small-Angle Neutron Scattering Study of the Structure of Mixed Micellar Solutions Based on Heptaethylene Glycol Monotetradecyl Ether and Cesium Dodecyl Sulfate
PublikacjaThe micellization in mixed aqueous systems based on a nonionic surfactant, heptaethylene glycol monotetradecyl ether (C14E7), and an anionic surfactant, cesium dodecyl sulfate, has been investigated by small-angle neutron scattering. Preliminary data on the behavior of the C14E7 aqueous solutions (with three concentrations, 0.17, 0.5, and 1%) mixed with a small amount of anionic surfactant, cesium dodecyl sulfate, are reported.
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Water vapor induced self-assembly of islands/honeycomb structure by secondary phase separation in polystyrene solution with bimodal molecular weight distribution
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A New Phenylalanine Derivative Acts as an Antagonist at the AMPA Receptor GluA2 and Introduces Partial Domain Closure: Synthesis, Resolution, Pharmacology, and Crystal Structure
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Quantitative structure activity relationships for the electron transfer reactions ofAnabaenaPCC 7119 ferredoxin-NADP+oxidoreductase with nitrobenzene and nitrobenzimidazolone derivatives: mechanistic implications
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5- epi -Incensole: synthesis, X-ray crystal structure and absolute configuration by means of ECD and VCD studies in solution and solid state
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Formation of Secondary and Supersecondary Structure of Proteins as a Result of Coupling Between Local and Backbone-Electrostatic Interactions: A View Through Cluster-Cumulant Scope
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Investigation of the Effects of Primary Structure Modifications within the RRE Motif on the Conformation of Synthetic Bovine Herpesvirus 1‐Encoded UL49.5 Protein Fragments
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Effect of ionic size of dopants on the lattice structure, electrical and electrochemical properties of La2−xMxNiO4+δ (M = Ba, Sr) cathode materials
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Similarities and differences in d6 low-spin ruthenium, rhodium and iridium half-sandwich complexes: synthesis, structure, cytotoxicity and interaction with biological targets
PublikacjaIn this paper, we discussed the similarities and diferences in d6 low-spin half-sandwich ruthenium, rhodium and iridium complexes containing 2,2′-biimidazole (H2biim). Three new complexes, {[RuCl(H2biim)(η6 -p-cymene)]PF6}2·H2O (1), [(η5 - Cp)RhCl(H2biim)]PF6 (2), and [(η5 -Cp)IrCl(H2biim)]PF6 (3), were fully characterized by CHN, X-ray difraction analysis, UV–Vis, FTIR, and 1 H, 13C and 15N NMR spectroscopies. The complexes exhibit...
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Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory
PublikacjaWe present the implementation of a hybrid continuum-atomistic model for including the effects of a surrounding electrolyte in large-scale density functional theory (DFT) calculations within the Order-N Electronic Total Energy Package (ONETEP) linear-scaling DFT code, which allows the simulation of large complex systems such as electrochemical interfaces. The model represents the electrolyte ions as a scalar field and the solvent...
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Crystal structure and initial characterization of a novel archaeal-like Holliday junction-resolving enzyme from Thermus thermophilus phage Tth15-6
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Striking influence of chain structure of polyethylene on the formation of cup-stacked carbon nanotubes/carbon nanofibers under the combined catalysis of CuBr and NiO
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Copper(II) Complexes with 1-(Isoquinolin-3-yl)heteroalkyl-2-ones: Synthesis, Structure and Evaluation of Anticancer, Antimicrobial and Antioxidant Potential
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Modification of quaternary structure of Candida albicans GlcN-6-P synthase and its desensitization to inhibition by UDP-GlcNAc by site-directed mutagenesis
PublikacjaSite-directed mutagenesis of the CaGFA1 gene encoding glucosamine-6-phosphate synthase from Candida albicans was performed. Desensitization of the enzyme to inhibition by UDPGlcNAc was achieved upon T487I and H492F substitutions at the UDP-GlcNAc binding site, exchange of D524, S525 and S527 for Ala at the dimer:dimer interface and construction of the tail-lock array (L434R and L460A) at the C-tail region. The first two sets if...
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What is in a name: Defining “high entropy” oxides
PublikacjaABSTRACT High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from physics, chemistry, and materials science. The diversity of each of these disciplines comes with perspectives and jargon that may be confusing to those outside of the individual fields,...
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The structure of dimethylsulfoxide-solvated magnesium and calcium ions in solution and the solid state, and overview of the coordination chemistry of hydrated and solvated alkaline earth metal ions
PublikacjaOznaczono strukturę w stanie stałym i ciekłym solwatowanych jonów magnezu i wapnia w dimetylosulfotlenku. Stwierdzono, ze jony te tworzą sześciokoordynacyjne solwaty ze średnią długością wiązań Mg-O i Ca-O 2.062(4) i 2.303(5)A. Przegląd literaturowy ukazał, że jony berylu i magnezu we wszystkich rozpuszczalnikach tworzą odpowiednio cztero- i sześciokoordynacyjne solwaty, podczas gdy jony wapnia i strontu istnieją jako ośmiokoordynacyjne...
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Tri-tert-butoxysilanethiolate complexes of manganese(II) with chelating heterocyclic bases - Structure of compounds with a MnN2O2S2 or MnN2OS2 kernel and MeOH within the coordination sphere
PublikacjaNieliczna, do tej pory, grupa tiolanowych kompleksów manganu (II) wzbogaciła się o układy wywodzące się z tri-tert-butoksysilanotiolu jako źródła liganda. Połączenia te można ustabilizować wprowadzając N-donorowe ligandy chelatujące takie jak 2,2'-bipirydyl (bipy), 1,10-fenantrolina (phen) czy też 2,9-dimetylo-1,10-fenantrolina (neo).Skład związków[(tBuO)3SiS]2Mn(bipy) (2), [(tBuO)3SiS]2Mn(phen)(MeOH)] (3), [(tBuO)3SiS]2Mn(phen)]...
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Novel 2-alkythio-4-chloro-N-[imino(heteroaryl)methyl]benzenesulfonamide Derivatives: Synthesis, Molecular Structure, Anticancer Activity and Metabolic Stability
PublikacjaA series of novel 2-alkythio-4-chloro-N-[imino-(heteroaryl)methyl]benzenesulfonamide derivatives, 8–24, were synthesized in the reaction of the N-(benzenesulfonyl)cyanamide potassium salts 1–7 with the appropriate mercaptoheterocycles. All the synthesized compounds were evaluated for their anticancer activity in HeLa, HCT-116 and MCF-7 cell lines. The most promising compounds, 11–13, molecular hybrids containing benzenesulfonamide...
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Iminodiacetate complex of cobalt(II) – Structure, physicochemical characteristics, biological properties and catalytic activity for 2-chloro-2-propen-1-ol oligomerization
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Least absolute shrinkage and selection operator and dimensionality reduction techniques in quantitative structure retention relationship modeling of retention in hydrophilic interaction liquid chromatography
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A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Molecular mechanism of retention in reversed-phase high-performance liquid chromatography and classification of modern stationary phases by using quantitative structure–retention relationships
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Quantitative structure—retention relationships of some steroid and phenanthrene derivatives on cyano-, reversed-phase, and normal-phase thin-layer chromatography stationary phases
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Synthesis and Structure of Novel Copper(II) Complexes with N,O- or N,N-Donors as Radical Scavengers and a Functional Model of the Active Sites in Metalloenzymes
PublikacjaToevaluatetheantioxidantactivityofpotentialsyntheticenzymemimetics,wepreparednewfivecopper(II)complexesviaaself‐assemblymethodandnamedthem[Cu(2‐(HOCH2)py)3](ClO4)2(1),[Cu(2‐(HOCH2)py)2(H2O)2]SiF6(2),[Cu2(2‐(HOCH2CH2)py)2(2‐(OCH2CH2)py)2](ClO4)2(3),[Cu(pyBIm)3](BF4)2∙1.5H2O(4)and[Cu(py2C(OH)2)2](ClO4)2(5).ThesyntheticprotocolinvolvedN,O‐ orN,N‐donors:2‐(hydroxymethyl)pyridine(2‐(HOCH2)py),2‐(hydroxyethyl)pyridine(2‐(HOCH2CH2)py),2‐(2‐pyridyl)benzimidazole(pyBIm),di(2‐pyridyl)ke‐tone(py2CO).TheobtainedCu(II)complexeswerefullycharacterisedbyelementalanalysis,FTIR,EPR,UV‐Vis,single‐crystalX‐raydiffractionandHirshfeldsurfaceanalysis.Crystallographicandspectroscopicanalysesconfirmedchromophoresofbothmonomeric({CuN3O3}(1),{CuN2O4}(2),{CuN6}(4),{CuN4O2}(5))anddimericcomplex({CuN2O3}(3)).Mostoftheobtainedspeciespos‐sessedadistortedoctahedralenvironment,exceptdimer3,whichconsistedoftwocoppercentreswithsquarepyramidalgeometries.Thewater‐solublecompounds(1,3and5)wereselectedforbiologicaltesting.Theresultsofthestudyrevealedthatcomplex1insolutionsdisplayedbetterradicalscavengingactivitythancomplexes3,5andfreeligands.Therefore,complex1hasbeenselectedforfurtherstudiestotestitsactivityasanenzymemimetic.Thechosencompoundwastestedontheerythrocytelysateoftwogroupsofpatientsafterundergoingchemotherapyandchemoradiotherapy.Theeffectofthetestedcompound(1)onenzymeactivitylevels(TAS,SODandCAT)suggeststhattheselectedcomplexcanbetreatedasafunctionalmimeticoftheenzymes.
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Mosaic Structure of p1658/97, a 125-Kilobase Plasmid Harboring an Active Amplicon with the Extended-Spectrum β-Lactamase Gene bla SHV-5
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Discussion on “Dynamic soil-structure interaction: A three-dimensional numerical approach and its application to the Lotung case study”. Poor performance of the HSS model
PublikacjaThe Hardening Soil Small (HSS) is a constitutive model being extension to the well established Hardening Soil Model (HS) accounting for the nonlinearity of small strain stiffness. It is implemented in commercial finite element computer codes for geotechnical analyses and used widely in research and design. The article deals with a problem known as overshooting after very small load reversals. It induces much higher stiffness than...
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Tomasz Wąsowicz dr hab.
OsobyAbsolwent Technikum Elektrycznego w Słupsku (1997 rok) oraz Wydziału Matematyki, Fizyki i Informatyki Uniwersytetu Gdańskiego (2002 rok). W 2006 roku obronił dysertację doktorską z fizyki na WMFiI UG. Pracując już w PG, w 2018 roku uzyskał habilitację. W pierwszym okresie prace badawcze Tomasza Wąsowicza miały związek ze spektroskopią atomową wysokiej zdolności rozdzielczej i koncentrowały się na pomiarze i analizie prawdopodobieństw...
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STUDENTS' PERCEPTION OF E-GRADING: INFORMATICS COURSE CASE STUDY
PublikacjaUsing computers for grading can simplify work for teachers. However it is a sensitive part of their work and must be performed carefully. More information is required on students' reception and opinions about e-grading. This paper is a case study of e-grading used in Informatics course and discusses results obtained from surveying the students after being graded by a teacher and a computer.
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On the complex formation of iron(III) bromide in the space-demanding solvent N,N'-dimethylpropyleneurea and the structure of the trisbromoiron(III) complex i solution and crystalline state
PublikacjaPrzeprowadzono badania kalorymetryczne równowag kompleksów koordynacyjnych jonu żelaza(III) z jonami bromkowymi w DMPU. Stwierdzono, że w DMPU powstają trzy: mono-, di- i tribromkowe kompleksy żelaza(III) a ich powstawanie jest uwarunkowane zmianą entropii. Badania krystalograficzne dowiodły, że FeBr3 w roztworze DMPU ma konfigurację płaskiego trójkąta równobocznego, żadna cząsteczka rozpuszczalnika nie jest związana z jonem metalu,...
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A study of the structure of mixed micellar solutions based on heptaethylene glycol monotetradecyl ether and sodium (lithium) dodecyl sulfate by the small-angle neutron scattering method
PublikacjaZbadano micelizację w układach mieszanych bazujących na nowym surfaktancie niejonowym, heptaoksyetylenowanym alkoholu tetradecylowym (C14E7) i surfaktantach anionowych, dodecylosiarczanie sodu, decylosiarcznie sodu oraz dodecylosiarcznie litu za pomocą metody niskokątowego rozproszenia neutronów.Przedstawione zostały wstępne wyniki zachowania wodnych roztworów C14E7 (o dwóch stężeniach 0,17 i 0,50%) przy niewielkim udziale trzech...
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A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
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Structure, physicochemical and biological properties of new complex salt of aqua-(nitrilotriacetato-N,O,O′,O″)-oxidovanadium(IV) anion with 1,10-phenanthrolinium cation
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EFFECTS OF DOPING ON STRUCTURE AND PHASE TRANSITION OF HIGH TEMPERATURE PROTON CONDUCTOR LaNb1-xMxO4-σ (M=As, Sb, V, Ta AND X=0,05 TO 0,3)
PublikacjaIn this work synthesis of lanthanum orthoniobate has been done. Doping by arsenic, antimony, vanadium or tantalum in 5% to 30% have been introduced. The relationship between doping type and percentage and structural properties of the material have been investigated.
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Synthesis and structure of selected quaternary N-(1,4-anhydro-5-deoxy-2,3-O-isopropylidene-D,L-ribitol-5-yl)ammonium salts.
PublikacjaOpracowano metody otrzymywania czwartorzędowych soli amoniowych, pochodnych rybitolu, zawierających reszty: pirydyny, 2-metylopirydyny, 3-karbamoilopirydyny, 4-(N,N-dimetyloamino)pirydyny, chinoliny oraz dwóch amin alifatycznych trimetyloaminy i trietyloaminy. Związki te powstają w reakcji 1,4-anhydro-2,3-O-izopropylideno-5-O-tozylo-D,L-rybitolu z odpowiednimi zasadami azotowymi.
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Modeling SARS‐CoV‐2 proteins in the CASP‐commons experiment
PublikacjaCritical Assessment of Structure Prediction (CASP) is an organization aimed at advancing the state of the art in computing protein structure from sequence. In the spring of 2020, CASP launched a community project to compute the structures of the most structurally challenging proteins coded for in the SARS-CoV-2 genome. Forty-seven research groups submitted over 3000 three-dimensional models and 700 sets of accuracy estimates on...
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Numerical Modelling of Connections Between Stones in Foundations of Historical Buildings
PublikacjaThe aim of this paper is to analyse the behaviour of old building foundations composed of stones (the main load-bearing elements) and mortar, based on numerical analysis. Some basic aspects of historical foundations are briefly discussed, with an emphasis on their development, techniques, and material. The behaviour of a foundation subjected to the loads transmitted from the upper parts of the structure is described...
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Area-Averaged Surface Moisture Flux over Fragmented Sea Ice: Floe Size Distribution Effects and the Associated Convection Structure within the Atmospheric Boundary Layer
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Adjustable fractional-delay filters utilizing the Farrow structure and multirate techniques. [Przestrajalne filtry o opóźnieniu ułamkowym wykorzystujące strukturę Farrowa i techniki wieloszybkościowe]
PublikacjaDo efektywnej realizacji ułamkowo opóźniających, przestrajalnych filtrów FIR (o skończonej odpowiedzi impulsowej) można wykorzystywać strukturę Farrowa. Jednakże, niezależnie od efektywności w porównaniu z innymi strukturami, jej złożoność implementacyjna szybko rośnie ze wzrostem szerokości pasma filtru. Celem zredukowania złożoności numerycznej, zaproponowano podejście wieloszybkościowe. W tym podejściu sygnał wejściowy jest...
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Wpływ budowy chemicznej na zmiany właściwości mechanicznych i termomechanicznych elastomerów biopoliuretanowych = The influence of chemical structure on mechanical and thermomechanical properties of cast biopolyurethane elastomers
PublikacjaPrzedmiotem niniejszej pracy są elastomery biopoliuretanowe otrzymywane metodą dwuetapową, tzw. prepolimerową, z wykorzystaniem surowców bio-pochodnych. Zbadano wpływ różnych małocząsteczkowych przedłużaczy łańcucha prepolimerowego: 1,2-biopropanodiolu oraz 1,3-biopropanodiolu na strukturę chemiczną i właściwości mechaniczne (warunki statyczne i dynamiczne) elastomerów biopoliuretanowych. Ponadto, wykorzystano również inny surowiec...
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Structural Dynamics and Stability of Composite Structures
PublikacjaThis an editorial for a special Issue devoted to the application of dynamic and stability analysis of composite structures. In structural applications, past few decades have seen outstanding advances in the use of composite materials including Functionally Graded Materials (FGM). Most structures, whether they are used in civil, marine, or aerospace engineering, are subjected to dynamic loads during their operation.Therefore, dynamic...