Filters
total: 14187
filtered: 8651
-
Catalog
- Publications 8651 available results
- Journals 2166 available results
- Conferences 54 available results
- Publishing Houses 5 available results
- People 724 available results
- Inventions 9 available results
- Projects 58 available results
- Research Teams 1 available results
- Research Equipment 1 available results
- e-Learning Courses 349 available results
- Events 38 available results
- Offers 1 available results
- Open Research Data 2130 available results
Chosen catalog filters
displaying 1000 best results Help
Search results for: conformational search
-
A Novel [4+2] Cycloaddition Reaction Involving Lawesson’s Reagent. Structure and Specific Fragmentations of a New Cyclic 1,2-Thiaphosphinane-4-one
PublicationA 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...
-
Impact of AlphaFold on structure prediction of protein complexes: The CASP15‐CAPRI experiment
PublicationWe 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...
-
Crystal structures of eight- and ten-membered cyclic bisanisylphosphonothioyl disulfanes and comparison with their P-ferrocenyl analogues
PublicationTwo 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...
-
Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications
PublicationThe 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...
-
Gotowy na eksperyment. [Wywiad z dr hab. inż. arch. Erwinem Herzbergerem z Uniwersytetu w Stuttgarcie]
PublicationWywiad 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...
-
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
Publication -
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
PublicationMultiple 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...
-
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
PublicationW 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...
-
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
PublicationAbstract. 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.
-
Early Stages of RNA-Mediated Conversion of Human Prions
PublicationPrion 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...
-
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
PublicationX-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...
-
Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-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...
-
Seasonal Patterns and Trends in Dermatoses in Poland
PublicationThe 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...
-
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
PublicationThe 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:...
-
Analyzing the Geometry of the Turnouts and Their Adjustment Basing on the Tacheometer Measurements
Publication -
Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?
PublicationThe 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...
-
Orthodontic characteristics of maxillary arch deficiency in 5-year-old patientsundergoing unilateral cleft lip and palate repair with and withoutearly gingivoplasty
Publication -
Simulation model for evaluation of QOS dynamic routing
PublicationCurrent 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...
-
The role of ergonomics in architectonic and marketing operations
PublicationThe 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...
-
Polycyclic aromatic hydrocarbons as test probes to investigate the retention behavior of 1,3-alternate calix[4]arene silica-bonded stationary phases
PublicationA 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...
-
Stimulated by cyclodextrins high yield synthesis of azocrown analogues comprising pyrrole or imidazole residues
PublicationThe 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...
-
Lower rim substituted p-tert-butylcalix[4]arene; Part 14. Synthesis, structures and binding studies of calix[4]arene thioamides
PublicationA 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...
-
Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
PublicationCoarse-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...
-
Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublicationCathepsin 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...
-
Structural Variety of Cobalt(II), Nickel(II), Zinc(II), and Cadmium(II) Complexes with 4,4′-Azopyridine: Synthesis, Structure and Luminescence Properties
PublicationSelf-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...
-
Searching for innovation knowledge: insight into KIBS companies
PublicationThe 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...
-
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.
Publication.
-
Technika wyłączania, zmniejszająca skutki zwarć łukowych. - Tł. z Plant Engineering, March 2007. - Tyt. oryg.: Circuit breaker technology reduces arc flash risk / Patricia E. Chandler
PublicationW 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.
-
Analyzing the Geometry of the Turnouts and Their Adjustment Basing on the Tacheometer Measurements
PublicationThe 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...
-
Hydrogen and chalcogen bonds in crystals of chalcogenadiazolecarboxylic acids – competition or cooperation?
PublicationThis 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...
-
Impact evaluation of a cycling promotion campaign using daily bicycle counters data: The case of Cycling May in Poland
PublicationThe 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...
-
Towards sugar-derived polyamides as environmentally friendly materials
PublicationAs 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...
-
Orthodontic characteristics of maxillary arch deficiency in 5-year-old patients undergoing unilateral cleft lip and palate repair with and without early gingivoplasty
Publication -
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
PublicationOd 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...
-
A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
PublicationIn 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...
-
Influence of temperature and interactions with ligands on dissociation of dsDNA and ligand-dsDNA complexes of various types of binding : an electrochemical study.
PublicationSeveral 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,...
-
Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
PublicationThe 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,...
-
AMCA to TAMRA long range resonance energy transfer on a flexible peptide
PublicationFörster 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...
-
Interaction of cisplatin and two potential antitumoral platinum(ii) complexes with a model lipid membrane: a combined NMR and MD study
PublicationIn 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...
-
Fast multi-objective design optimization of microwave and antenna structures using data-driven surrogates and domain segmentation
PublicationPurpose 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...
-
Interactions of telomeric proteins with nucleic acids: sequence recognition on intact and oxidatively damaged telomeres
PublicationTelomeres 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...
-
The Application of the IODA Document Architecture to Music Data
PublicationThis 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...
-
<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.
PublicationThe 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...
-
Structural Control of Photoinduced Dynamics in 4H-Imidazole- Ruthenium Dyes
PublicationThe 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...
-
Docking simulations, Molecular properties and ADMET studies of novel Chromane6,7diol analogues as potential inhibitors of Mushroom tyrosinase
PublicationResearch on inhibition of tyrosinase enzyme has attained significant value, because tyrosinase inhibitors have potential applications in medicine, cosmetics (as whitening agents) and in agriculture (as bioinsecticides). Determination and elucidation of new tyrosinase inhibitors are not only beneficial for medical purposes, but their promising applications in improving food quality and nutritional...
-
Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublicationThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
-
Modelling charge transfer processes in C2+ -tetrahydrofuran collision for ion-induced radiation damage in DNA building blocks
PublicationInvestigations of collision-induced processes involving carbon ions and molecules of biological interest in particular DNA building blocks, are crucial to model the effect of radiation on cells in order to improve medical treatments for cancer therapy. Using carbon ions appears to be one of the most efficient ways to increase biological effectiveness to damage cancerous cells by irradiating deep-seated tumors. Therefore, interest...
-
(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine
Publication(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine has been synthesized and its rentgenostructure has been determined. The structure of the title molecule, C16H19N5O7, is mainly determined by the steric effect of a bulky 2,4,6-trinitrophenyl group attached to the N atom of a pyrrolidine ring. Both pyrrolidine rings adopt an envelope conformation, with one of the methylene C atoms as the flap in each case, and the N-C-C-N...
-
Chemical and biological stability of polyene macrolides
PublicationThe polyene macrolide antibiotics have been used in an-tifungal therapy since first o f them were discovered in 1950's. Up to now, four polyene macrolides are being used in medical practice, namely amphotericin B, nystatin, candi-cidin and pimaricin.The antifungal activity and mode of ac-tion of polyene macrolides is determined by their structure, chemical and physical properties.The main fragment of polyene...
-
Reactive Processing and Functionalization of Ground Tire Rubber
PublicationThe dynamic development of the automotive industry resulted in a sig- nificant increase in rubber wastes, especially end-of-life tires, which are a serious threat to the natural environment and human health. This situation has enforced the industry and academic research groups to search new and cost-effective methods for recycling waste tires. In this field of research, reactive processing and functionaliza- tion seem to be a...