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Wyniki wyszukiwania dla: MOLECULAR STRUCTURE
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Can sodium 1-alkylsulfonates participate in the sodium dodecyl sulfate micelle formation?
PublikacjaThe aggregation behavior of sodium dodecyl sulfate (SDS) was studied in an aqueous solution in the presence of increasing concentrations of selected sodium 1-alkylsulfonates, namely sodium 1-octanesulfonate, sodium 1-decanesulfonate, and sodium 1-dodecanesufonate. The critical micelle concentration (CMC) of SDS was determined by conductivity and fluorescence intensity measurements. The steady-state fluorescence quenching experiments...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublikacjaIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1:4, 1:6 and 1:8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Experimental and predicted physicochemical properties of monopropanolamine-based deep eutectic solvents
PublikacjaIn this work, the novel deep eutectic solvents (DESs) based on 3-amino-1-propanol (AP) as hydrogen bond donor (HBD) and tetrabutylammonium bromide (TBAB) or tetrabutylammonium chloride (TBAC) or tetraethylammonium chloride (TEAC) as hydrogen bond acceptors (HBAs) were synthesized with different molar ratios of 1: 4, 1: 6 and 1: 8 salt to AP. Fourier Transform Infrared Spectroscopy measurements were performed to provide an evidence...
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Interactions in Ternary Aqueous Solutions of NMA and Osmolytes—PARAFAC Decomposition of FTIR Spectra Series
PublikacjaIntermolecular interactions in aqueous solutions are crucial for virtually all processes in living cells. ATR-FTIR spectroscopy is a technique that allows changes caused by many types of such interactions to be registered; however, binary solutions are sometimes difficult to solve in these terms, while ternary solutions are even more difficult. Here, we present a method of data pretreatment that facilitates the use of the Parallel...
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Simple colorimetric copper(II) sensor – spectral characterization and possible applications
PublikacjaNew o-hydroxyazocompound L bearing pyrrole residue was obtained in the simple synthetic protocol. The structure of L was confirmed and analyzed by X-ray diffraction. It was found that new chemosensor can be successfully used as copper(II) selective spectrophotometric regent in solution and can be also applied for the preparation of sensing materials generating selective color signal upon interaction with copper(II). Selective colorimetric...
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DMSO and TMAO—Differences in Interactions in Aqueous Solutions of the K-Peptide
PublikacjaInteractions between a solvent and their co-solute molecules in solutions of peptides are crucial for their stability and structure. The K-peptide is a synthetic fragment of a larger hen egg white lysozyme protein that is believed to be able to aggregate into amyloid structures. In this study, a complex experimental and theoretical approach is applied to study systems comprising the peptide, water, and two co-solutes: trimethylamide...
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Influence of Urea and Dimethyl Sulfoxide on K-Peptide Fibrillation
PublikacjaProtein fibrillation leads to formation of amyloids—linear aggregates that are hallmarks of many serious diseases, including Alzheimer’s and Parkinson’s diseases. In this work, we investigate the fibrillation of a short peptide (K-peptide) from the amyloidogenic core of hen egg white lysozyme in the presence of dimethyl sulfoxide or urea. During the studies, a variety of spectroscopic methods were used: fluorescence spectroscopy...
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Influence of rhamnolipids and ionic cross-linking conditions on the mechanical properties of alginate hydrogels as a model bacterial biofilm
PublikacjaThe literature indicates the existence of a relationship between rhamnolipids and bacterial biofilm, as well as the ability of selected bacteria to produce rhamnolipids and alginate. However, the influence of biosurfactant molecules on the mechanical properties of biofilms are still not fully understood. The aim of this research is to determine the effect of rhamnolipids concentration, CaCl2 concentration, and ionic cross-linking...
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Properties of New Composite Materials Based on Hydroxyapatite Ceramic and Cross-Linked Gelatin for Biomedical Applications
PublikacjaThe main aim of the research was to develop a new biocompatible and injectable composite with the potential for application as a bone-to-implant bonding material or as a bone substitute. A composite based on hydroxyapatite, gelatin, and two various types of commercially available transglutaminase (TgBDF/TgSNF), as a cross-linking agent, was proposed. To evaluate the impacts of composite content and processing parameters on various...
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Enzymatic and Chemical Cross-Linking of Bacterial Cellulose/Fish Collagen Composites—A Comparative Study
PublikacjaThis article compares the properties of bacterial cellulose/fish collagen composites (BC/Col) after enzymatic and chemical cross-linking. In our methodology, two transglutaminases are used for enzymatic cross-linking—one recommended for the meat and the other proposed for the fish industry—and pre-oxidated BC (oxBC) is used for chemical cross-linking. The structure of the obtained composites is characterized by scanning electron...
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Elimination and migration of hydrogen in the vacuum-ultraviolet photodissociation of pyridine molecules
PublikacjaElimination of the excited hydrogen atoms H(n), n = 4–7, and hydrogen migration in formation of the excited NH(A 3Π) free radicals in the photodissociation of pyridine, C5H5N, molecules have been studied over the 17.5–70 eV photon energy range. In the measurements the photon-induced fluorescence spectroscopy technique has been applied. Both fragments are produced through excitation of pyridine molecules into higher-lying superexcited...
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Prediction of protein assemblies, the next frontier: The CASP14‐CAPRI experiment
PublikacjaWe present the results for CAPRI Round 50, the 4th joint CASP-CAPRI protein assembly prediction challenge. The Round comprised a total of 12 targets, including 6 dimers, 3 trimers, and 3 higher-order oligomers. Four of these were easy targets, for which good structural templates were available either for the full assembly, or for the main interfaces (of the higher-order oligomers). Eight were difficult targets for which only distantly...
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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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Influence of stabilizing osmolytes on hen egg white lysozyme fibrillation
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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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Reverse vaccinology-based prediction of a multi-epitope SARS-CoV-2 vaccine and its tailoring to new coronavirus variants
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Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment
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Role of the sulfur to α-carbon thioether bridges in thurincin H
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Assessment of chemical‐crosslink‐assisted protein structure modeling in CASP13
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Common functionally important motions of the nucleotide‐binding domain of H sp70
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Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
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Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment
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Atomic resolution crystal structure of HV-BBI protease inhibitor from amphibian skin in complex with bovine trypsin
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c-Myc Protein Level Affected by Unsymmetrical Bisacridines Influences Apoptosis and Senescence Induced in HCT116 Colorectal and H460 Lung Cancer Cells
PublikacjaUnsymmetrical bisacridines (UAs) are highly active antitumor compounds. They contain in their structure the drugs previously synthesized in our Department: C-1311 and C-1748. UAs exhibit different properties than their monomer components. They do not intercalate to dsDNA but stabilize the G-quadruplex structures, particularly those of the MYC and KRAS genes. Since MYC and KRAS are often mutated and constitutively expressed in cancer...
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Thermodynamic, Anticoagulant, and Antiproliferative Properties of Thrombin Binding Aptamer Containing Novel UNA Derivative
PublikacjaThrombin is a serine protease that plays a crucial role in hemostasis, fibrinolysis, cell proliferation, and migration. Thrombin binding aptamer (TBA) is able to inhibit the activity of thrombin molecule via binding to its exosite I. This 15-nt DNA oligonucleotide forms an intramolecular, antiparallel G-quadruplex structure with a chair-like conformation. In this paper, we report on our investigations on the influence of certain...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublikacjaThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Combined anticancer therapy with imidazoacridinone analogue C‐1305 and paclitaxel in human lung and colon cancer xenografts—Modulation of tumour angiogenesis
PublikacjaThe acridanone derivative 5-dimethylaminopropylamino- 8- hydroxytriazoloacridinone (C-1305) has been described as a potent inhibitor of cancer cell growth. Its mechanism of action in in vitro conditions was attributed, among others, to its ability to bind and stabilize the microtubule network and subsequently exhibit its tumour- suppressive effects in synergy with paclitaxel (PTX). Therefore, the objective of the present study...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublikacjaThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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Theoretical and experimental study on scattering of low-energy electrons by dimethyl and diethyl ethers
PublikacjaWe report a joint theoretical and experimental investigation on low-energy electron scattering by dimethyl and diethyl ethers. The experimental elastic differential cross sections were measured at impact energies from 1 eV up to 30 eV and scattering angle range of 10◦ to 130◦. Theoretical elastic differential, integral and momentum-transfer cross sections are calculated at impact energies up to 30 eV, employing the Schwinger multichannel...
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Evaluation of Linkers’ Influence on Peptide-Based Piezoelectric Biosensors’ Sensitivity to Aldehydes in the Gas Phase
PublikacjaRecent findings qualified aldehydes as potential biomarkers for disease diagnosis. One of the possibilities is to use electrochemical biosensors in point-of-care (PoC), but these need further development to overcome some limitations. Currently, the primary goal is to enhance their metrological parameters in terms of sensitivity and selectivity. Previous findings indicate that peptide OBPP4 (KLLFDSLTDLKKKMSEC-NH2) is a promising...
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Noble metal modified TiO2 microspheres: Surface properties and photocatalytic activity under UV-vis and visible light
PublikacjaComposite photocatalysts that consist of TiO2and noble metal nanostructures have been considered tobe the promising and pivotal material for accessible enhancement of the efficiency in the photocatalyticprocess carried out in the aqueous and gas phases. In this work we fabricated porous TiO2microspheresthrough a hydrothermal process followed by photochemical reduction of noble metal nanoparticles atthe TiO2surface. The morphology...
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Preparation, characterization and photocatalytic activity of TiO2 microspheres decorated by bimetallic nanoparticles
PublikacjaComposite photocatalysts that consist of TiO2and noble metal nanostructures have been considered tobe the promising and pivotal material for accessible enhancement of the efficiency in the photocatalyticprocess carried out in the aqueous and gas phases. In this work we fabricated porous TiO2microspheresthrough a hydrothermal process followed by photochemical reduction of noble metal nanoparticles atthe TiO2surface. The morphology...
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Scattering of electrons by a 1,2-butadiene (C4H6) molecule: measurements and calculations
PublikacjaWe present the results of experimental and theoretical study on electron collisions with a 1,2-butadiene (H2C=C=CHCH3) molecule. Absolute grand-total cross sections (TCSs) were measured using a linear electron-transmission method for collision energies in the 0.5–300 eV range. Two distinct features in the TCS energy curve were detected: a narrow peak located at 2.3 eV and a broad enhancement centered around 9 eV. We attributed...
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Redetermination of bis(O,O′-diethyl dithiophosphato-κ2S,S′)nickel(II)
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Two pseudopolymorphs of licl trimers with semicubane structures
PublikacjaCząsteczki tytułowych związków w ciele stałym przyjmują strukturę semikubanów - jest to pierwsza tego typu struktura dla solwatowanego chlorku litu. Jej budowę można opisać jako kuban [Li4Cl4(OPEt3)4], w którym jedna z cząsteczek LiCl została usunięta. Brak tej cząsteczki, a dokładniej mostkującego atomu Li, powoduje deformację struktury kubanu. Naroża zdeformowanego kubanu stanowią trzy atomy litu pochodzące z LiCl oraz cztery...
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Two isomorphic ZnII/CoII complexes with tri-tert-butoxysilanethiol and histamine, and (4-hydroxymethyl-1H-imidazole-κN)bis(tri-tert-butoxysilanethiolato-κ2O,S)zinc(II)
PublikacjaOtrzymano dwa izomorficzne kompleksy cynku(II) i kobaltu(II) z tri-tert-butoksysilanotiolem i histaminą oraz kompleks cynku(II) z tri-tert-butoksysilanotiolem i 4(5)-hydroksymetyloimidazolem. Scharakteryzowano strukturę otrzymanych kompleksów w ciele stałym.
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μ-4,4'-bipyridyl-1:2κ2N:N'-methanol-2κO-tetrakis(tri-tert-butoxysilanethiolato)-1κ4O,S; 2κ2S-dizinc(II)
PublikacjaTytułowy związek jest dwujądrowym kompleksem, w którym atomy cynku są połączone poprzez mostkujący ligand 4,4'-bipirydyl. Jeden z atomów cynku jest pięcio-koordynowany za pośrednictwem dwóch chelatujących reszt silanotiolanowych oraz 4,4'-bipirydylu. Jako dodatkowy ligand na drugim atomie cynku występuje cząsteczka metanolu.
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2,2,6,6-Tetramethylpiperidinium pentachlorobenzenethiolate
PublikacjaMetodą rentgenowskiej analizy strukturalnej wyznaczono strukturę krystaliczną i cząsteczkową tytułowego związku. Charakterystycznym motywem struktury determinowanej przez wiązania wodorowe N-H...S, jest izolowany dimer (silanotiol-amina)2.
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(Di-tert-butylphosphanyl)bis(diphenylphosphanyl)phosphane
PublikacjaCentralny atom fosforu ma konfigurację piramidalną. Wiązania P-P w tytułowym związku wykazują charakter wiązania pojedynczego.
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Bis(di-n-propylamine-κN)bis(tri-tert -butoxysilanethiolato-κS)chromium(II)
PublikacjaAtom chromu w tytułowym kompleksie jest czterokrotnie koordynowany: przez dwa atomy siarki grup tri-tert-butoksysilanotiolanowych oraz dwa atomy azotu z dwóch cząsteczek di-n-propyloaminy. Atom Cr leży w centrum inwersji w pozycji Wyckoffa a (1/2, 1/2, 1/2).
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Dichlorido-1Cl,3Cl-hexakis[1,1,2,2,3,3(n5)-methylcyclopentadienyl]di-μ2-oxido-1:2κ2O:O;2:3κ2O:O-trihafnium(IV)
PublikacjaTytułowy związek jest trójrdzeniową cząsteczką. Dwie jednostki (MeCp)2HfCl połączone są z (MeCp)2Hf przez mostki tlenowe. Mostki Hf-O-Hf są prawie liniowe. Geometria trzech atomów Hf jest tetraedryczna.
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(4-Hydroxymethyl-1H-imidazole-κN3)bis(tri-tert-butoxysilanethiolato-κ2O,S)cadmium(II)
PublikacjaAtom kadmu w tytułowym kompleksie jest koordynowany przez pięć atomów: 2 atomy tlenu i dwa atomy siarki z chelatujących ligandów silanotiolanowych oraz atom azotu pochodnej imidazolu. Kompleks ten jest izostrukturalny z opisanym wcześniej analogicznym związkiem cynku.
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Chlorido(ethyldiphenylphosphine-P)(1-pyrrolidinecarbodithioato-S,S)nickel(II)
PublikacjaPrzedmiotem publikacji jest struktura krystaliczna tytułowego [NiCl{S2CN(CH2)4}Cl(C14H15P)]. Atom niklu jest w tym przypadku skoordynowany przez S,S-chelatującą resztę ditiokarbaminianową, cząsteczkę fosfiny, zaś geometrię koordynacyjną dopełnia atom chloru.
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Tetra-n-butylammonium iodido(pyrrolidine-1-carbodithioato-κ2S,S')(tris-tert-butoxysilane-thiolato-κS)cadmate(II)
PublikacjaTytułowy (N,N tetrametylenoditiokarbaminiano)(tri-tert-butoksysilanotiolano)jodokadmian tetra-n-butyloamoniowy krystalizuje w układzie jednoskośnym, w grupie P21/c. W anionie [Cd{SSi(OtBu)3}(S2CNC4H9)I]() wyróżnić można centralny rdzeń o składzie CdS3I. Ułożenie atomów donorowych może być, w pierwszym przybliżeniu, opisane jako zniekształcony (ze względu na obecność S,S'-chelatującego liganda) tetraedr z największym kątem S1-Cd1-S2...
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O-4-Chlorobenzoyl diphenylselenophosphinate
PublikacjaTytułowy związek difenyloselenofosfinian O-4-chlorobenzoilu krystalizuje w układzie jednoskośnym, w grupie P21/c. Upakowanie molekuł w krysztale wskazuje na oddziaływania van der Waalsa pomiędzy pierścieniami aromatycznymi reszt acylowych. Z kolei kąt dwuścienny pomiędzy pierścieniami fenylowymi reszty fosforowej wynosi 72.64 (14) stopni. Geometrię cząsteczki badanego związku porównano z opisanymi w litaraturze chemicznej estrami...
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1,1,2,2-Tetrakis(diisopropylamino)diphosphane
PublikacjaTytułowy związek otrzymano w trakcie badań raktywności (i-Pr2N)2P-P(SiMe3)Li z Cp2ZrCl2 (Cp-cyklopentadienyl). Strukturę C24H56N4P2 wyznaczono metodą rentgenowskiej analizy strukturalnej. Wiązanie P-P należy do najdłuższych wśród tego typu wiązań wyznaczonych dla niekoordynowanych difosfanów. W sieci krystalicznej obserwuje się nieuporządkowanie...
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(Di-tert-butylmethylphosphane)(η2-di-tert-butylphosphanylphosphinidene)(triphenylphosphane)platinum(0)
PublikacjaStruktura krystaliczna tytułowego związku, [(Ph3P)(tBu2PMe)Pt(η2-tBu2PP)], zawiera cztery cząsteczki w części niezależnej nieznacznie różniące się konformacjami. Odległości P-P w ligandzie tBu2PP są zbliżone dla wszystkich czterech cząsteczek [2.0661(13)-2.0678(13)A˚]. Odległości te, wskazują na wielokrotny charakter wiązania P-P w ligandzie tBu2PP. Atom platyny w kompleksie wykazuje koordynację płaską kwadratową. Prezentowana...
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Dispiro[cyclopropane-1,50-endo-tricyclo-[5.2.1.02,6]deca-3,8-diene-100,100-cyclopropane]
PublikacjaThe title compound, C14H16, is built up from three fivememberedrings. Two of the five-membered rings display anenvelope conformation and the third one is almost planar(r.m.s. deviation = 0.014 A ° ).
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Trichloridobis(ethyldiphenylphosphine)-(tetrahydrofuran)molybdenum(III)
PublikacjaIn the mononuclear title compound, [MoCl3(C4H8O)(C14H15P)2], obtained by the reaction of trichlorotris(tetrahydrofuran)molybdenum(III) and ethyldiphenylphosphine in tetrahydrofuran (THF) solution, the MoIII atom is six-coordinated by one O atom of a THF molecule, two P atoms from two ethyldiphenylphosphine ligands and three Cl atoms in a distorted octahedral geometry. The C atoms of the THF molecule are disordered over two positions...
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublikacjaIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.