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Wyniki wyszukiwania dla: drug-drug interactions
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Intermolecular Interactions in Selected Polymer-Water Systems as Seen by Raman Spectroscopy
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Bonding interactions in oxydiacetate and thiodiacetate cobalt(II) and nickel(II) complexes
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Interactions of amphotericin B derivatives with lipid membranes - a molecular dynamics study
PublikacjaW pracy analizowano oddziaływanie dwóch nisko-toksycznych pochodnych amfoterycyny B (związki SAmE i PAmE) z modelami błon lipidowych. Badania wykonane zostały za pomocą dynamiki molekularnej. Modele błon oprócz fosfolipidów DMPC zawierały odpowiednio cholesterol (model błony zwierzęcej) lub ertosterol (model błony grzybowej). Analiza wyników wykazała, że obie pochodne amfoterycyny B zachowują się inaczej w błonie cholesterolowej...
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The equations for interactions of polarization modes in optical fibres including the kerr effect
PublikacjaWe have derived coupled nonlinear Schro¨ dinger equations (CNLSE) for arbitrary polarized light propagation in a single-mode fibre employing electromagnetic field complete description. We used a basis of transverse eigenmodes with appropriate projecting; hence, the nonlinear constants depend on the waveguide geometry. Accounting for a weak nonlinearity, which is connected to the Kerr effect, we have given explicit expressions for...
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Triplet exciton interactions in solid films of an elektrophosphorescent Pt(II) porphyrin
PublikacjaW pracy pokazano, że fosforescencja porfiryny platynowej (PtOEP) jest wygaszana na skutek oddziaływania między monomerowymi i dimerowymi ekscytonami trypletowymi. Stała oddziaływania dla monomerowych ekscytonów trypletowych wynosi 8x10-12 cm3/s a dla ekscytonów dimerowych 8x10-15 cm3/s.
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Interactions between river catchments and the coastal zone: the EuroCat-VisCat Project
PublikacjaW pracy przedstawiono: założenia oraz schemat organizacyjny projektu finansowanego przez Wspólnotę Europejską (EuroCat); program badań projektu VisCat realizowanego przez zespoły z UMK oraz PG. Omówiono również prace związane z tworzeniem bazy danych nt. stanu rzeki Wisły i Zatoki Gdańskiej.
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Temperature-dependent interactions in the chitosan/cyclosporine A system at liquid–air interface
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Interactions of protons with furan molecules studied by collision-induced emission spectroscopy at the incident energy range of 50–1000 eV
PublikacjaInvestigations of the ion-molecule reactions provide insight into many fields ranging from the stellar wind interaction with interstellar media, up to medicine and industrial applications. Besides the applications, the understanding of these processes is itself a problem of fundamental importance. Thus, interactions of protons with the gas-phase furan molecules have been investigated for the first time in the energy range of 50–1000...
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublikacjaMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublikacjaThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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Hot spot identification by ligand-protein surface interactions mapping – in silico study
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Pilicides effectively hinder chaperone-usher interactions in all Gram-negative bacteria
PublikacjaThe chaperone-usher pathway of adhesive structures biogenesis is highly conserved in all Gram-negative bacteria. Pili are polymers of thousands protein subunits that possess conserved immunoglobuline-like structure denoted by lack of the seventh G strand. The effect of this structural defect is a hydrophobic acceptor cleft. The folding of protein subunits is strictly dependent on the action of specific periplasmic chaperone protein...
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Study of the Interactions between Neurophysin II and Dipeptide Ligand by Means of Molecular Dynamics
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Theoretical Study on Interactions of Bicyclic Vasopressin Analogues with Human Neurohypophyseal Hormone Receptors
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Evidence for interactions between homocysteine and genistein: insights into stroke risk and potential treatment
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How Do Intermolecular Interactions Evolve at the Nematic to Twist–Bent Phase Transition?
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Phosphorescence response to excitonic interactions in Ir organic complex-based electrophosporescent emitters
PublikacjaSpadek kwantowej wydajności fosforescencji ze wzrostem natężenia światła wzbudzajacego w Ir(ppy)3 tworzącym 100% warstwę naparowaną próżniowo oraz w Ir(ppy)3 umieszczonym w matrycy polimerowej PC:TPD, jest wywołany odziaływaniami między ekscytonami trypletowymi. Stała oddziaływania tryplet-tryplet wynosi (1-3)x 10-12 cm3/s i tylko nieznacznie zależy od stężenia Ir(ppy)3 w warstwie.
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Role of the Solvation Water in Remote Interactions of Hyperactive Antifreeze Proteins with the Surface of Ice
PublikacjaMost protein molecules do not adsorb onto ice, one of the exceptions being so-called antifreeze proteins. In this paper, we describe that there is a force pushing an antifreeze protein molecule away from the ice surface when it is not oriented with its ice-binding plane toward the ice and that this pushing force may be also present even when the protein is oriented with its ice-binding plane toward the ice. This force is absent...
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MIC/MBC values of the investigated extracts of propolis. Interactions of selected extracts with azoles and echinocandins.
Dane BadawczeThis dataset contains results of our investigation aiming in determination of antimicrobial potential of the propolis extracts produced in our laboratory. The propolis samples were delivered by Polish beekeepers. Moreover in this dataset we presented results of our investigation aiming in assessment of interaction of the selected extracts of propolis...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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Interactions of N-alkyl-N-methylmorpholinium based ionic liquids with acetonitrile studied by density and velocity of sound measurements and molecular dynamics simulations
PublikacjaMorpholinium-based ionic liquids (ILs) and their mixtures with polar co-solvents are an interesting class of emerging electrolytes in electrochemistry that is relatively poorly studied. In this work, densities and sound velocities of four ILs, N-ethyl-N-methylmorpholinium tetrafluoroborate, N-butyl-N-methylmorpholinium tetrafluoroborate, N-octyl-N-methylmorpho-linium tetrafluoroborate and N-decyl-N-methylmorpholinium tetrafluoroborate...
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The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublikacjaBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
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The importance of diurnal and nocturnal activity and interspecific interactions for space use by ants in clear-cuts
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Is the Identification of SNP-miRNA Interactions Supporting the Prediction of Human Lymphocyte Transcriptional Radiation Responses?
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A Data Driven Model for Predicting RNA-Protein Interactions based on Gradient Boosting Machine
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Influence of the substituent on amide nitrogen atom of N-acetyl tyrosine on interactions with β-cyclodextrin
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Cross-Cultural Interactions between Expatriates and Local Managers in the Light of Positive Organizational Behaviour
PublikacjaThe main purpose of this article is to identify the ‘individual positive deviance’ presented by expatriates and local managers in their mutual cooperation. The theoretical basis for the publication is the discussion of the Positive Organizational Behaviour (POB) essence and the application of this approach in the area of expatriation. Attitudes, behaviour, working style and personality traits of employees of different nationalities...
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Electroanalytical and spectroscopic procedures for examination of interactions between double stranded DNA and intercalating drugs
PublikacjaPrzedstawiono metodę elektrochemicznego opisu oddziaływań dsDNA ze związkiem biologicznie czynnym w warunkach, w których zarówno badany związek jak i cząsteczka DNA są w roztworze elektrolitu. Opracowano warunki pomiaru, gdzie ani związek, ani DNA nie adsorbuje na elektrodzie. Wykazano, podobnie jak podczas badania innymi metodami, że oddziaływania są dwojakiego rodzaju: elektrostatyczne i poporzez interkalację.
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The role of the LB structural loop and its interactions with the PDZ domain of the human HtrA3 protease
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Effect of chitosan on the interactions between phospholipid DOPC, cyclosporine A and lauryl gallate in the Langmuir monolayers
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Quantitative fluorescent determination of DNA – Ochratoxin a interactions supported by nitrogen-vacancy rich nanodiamonds
PublikacjaOchratoxin A (OTA) is a hazardous contaminant of a large variety of plant and animal originated food. Herein, we report an interaction of OTA with calf thymus DNA (ct DNA) on the nanodiamond surface. We employed multispectroscopic techniques to elucidate the binding mechanism of OTA with ct DNA. The fluorescence and UV–Vis spectroscopy results show that OTA binds to ds ct DNA and forms complexes. We obtained the binding constants...
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Monomeric Triphosphinoboranes: Intramolecular Lewis Acid–Base Interactions between Boron and Phosphorus Atoms
PublikacjaHerein, we present the synthesis of the first fully characterized monomeric triphosphinoboranes. The simple reaction of boron tribromide with three equivalents of bulky lithium phosphide tBu2PLi yielded triphosphinoborane (tBu2P)3B. Triphosphinoboranes with diversified phosphanyl substituents were obtained via a two-step reaction, in which isolable bromodiphosphinoborane (tBu2P)2BBr is first formed and then reacts with one equivalent...
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Initial Investigation of Wave Interactions During Simultaneous Valve Closures in Hydraulic Piping Systems
PublikacjaThe effects of interference of pressure waves in simple piping systems were studied. A freeware computer code Allievi developed at the University of Valencia was used to simulate dynamic waveforms in simple and complex networks. The tests were carried out according to three scenarios. No pressure increases significantly exceeding the Joukowsky pressure in simple cases were noticed. When the effects of the simultaneous closing of...
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Discriminating macromolecular interactions based on an impedimetric fingerprint supported by multivariate data analysis for rapid and label-free Escherichia coli recognition in human urine
PublikacjaThis manuscript presents a novel approach to address the challenges of electrode fouling and highly complex electrode nanoarchitecture, which are primary concerns for biosensors operating in real environments. The proposed approach utilizes multiparametric impedance discriminant analysis (MIDA) to obtain a fingerprint of the macromolecular interactions on flat glassy carbon surfaces, achieved through self-organized, drop-cast,...
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Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations
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A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
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Multi-layer graphene oxide alone and in a composite with nanosilica: Preparation and interactions with polar and nonpolar adsorbates
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Air bubble and oil droplet interactions in centrifugal fields during air-sparged hydrocyclone flotation
PublikacjaWzajemne oddziaływania pęcherzyka powietrza i kropli oleju w polu siły odśrodkowej były rozpatrywane w odniesieniu do warunków procesowych obecnych podczas flotacji za pomocą hydrocyklonu. Efektywności zetknięcia się kropli oleju z pęcherzykami powietrza zostały zidentyfikowane jako znacząco mniejsze w porównaniu do efektywności zetknięcia się cząstek minerałów. Wyznaczono czasy zderzenia i styku ślizgowego. Chociaż przyczepność...
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Metal–metal interactions in bent cyano-bridged trinuclear octacyanomolybdate(IV)–platinum(IV) complexes
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Supramolecular Assemblies of Hydrogen Bonded Carboxylic Acid Dimers Mediated by Phenyl-Pentafluorophenyl Stacking Interactions.
PublikacjaKwas pentafluorobenzoesowy tworzy heterodimery z kwasami benzoesowym i 2,4,6-trimetylobenzoesowym w wyniku oddziaływań typu pi-pi reszt fenylowych i pentafluorofenylowych. Otrzymane kokryształy wymienionych kwasów z 1,4-bisarylobutadiynami zawierały homodimery tworzone przez cząsteczki kwasów, pomiędzy którymi znajdowały się cząsteczki diarylodiacetylenów.
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Interactions between components of SrTi0.98 Nb0.02O3-δ-YSZ and SrTi0.98 Nb0.02O3-δ -CeO2 composites
PublikacjaComposites consisting of SrTiO3-based perovskite and either yttria-stabilized zirconia or ceria were investigated. The mechanical compatibility and possible inter-diffusion between phases were characterized by scanning electron microscopy, X-ray diffraction, and energy-dispersive X-ray spectroscopy. A gradual disappearance of Ce-containing phases with an increase in the temperature of reduction in hydrogen was noticed. Moreover,...
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Interactions of amphotericin B derivative of low toxicity with biological membrane components - the Langmuir monolayer approach
PublikacjaMetodą monowarstw Langmuira zbadano naturę oddziaływań nowej pochodnej antybiotyku przeciwgrzybowego amfoterycyny B o niskiej toksyczności, tj. estru metylowego N-metylo-N-D-fruktopiranozyloamfoterycyny B (MF-AME)z komponentami błon biologicznych: ergosterolem, występującym w komórkach grzybowych i cholesterolem występującym w komórkach zwierzęcych oraz z modelowym fosfolipidem DPPC i na tej podstawie stwierdzono, że zróżnicowanie...
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Charge distribution and magnetic interactions in PrBa2Cu3O7 with substitutional defects and oxygen disorder: the ab initio approach
PublikacjaW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio: struktury elektronowej układu PrBa2Cu3O7 zawierającego defekty substytucyjne (Pr_Ba) w podsieci barowo-tlenowej oraz wykazującego zaburzoną stechiometrię tlenową (O5). Badane defekty są odpowiedzialne za redystrybucję ładunku w układzie. Defekty Pr_Ba generują silnie zlokalizowane momenty magnetyczne, które oddziałują głównie na płaszczyzny miedziowo-tlenowe.
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Application of an extended DLVO theory for the calculation of the interactions between emulsified oil droplets in alcohol solutions
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Application of the Harmonic Balance Method for Spatial Harmonic Interactions Analysis in Axial Flux PM Generators
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublikacjaIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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The description of non-linear interactions of wave and non-wave modes in a non-adiabatic plasma flow
PublikacjaThe method of derivation of non-linear equations for interacting modes is explained and applied to a plasma's flow affected by a magnetic field. It is based on the linear projecting of the total perturbation field into specific variations of variables in individual modes of a flow. The method may be applied in many examples of fluid flows with different mechanisms of non-adiabaticity. It is of special importance in complex flows...
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Theoretical investigation of the structural insights of the interactions of γ-Fe2O3 nanoparticle with (EMIM TFSI) ionic liquid
PublikacjaOne of the possible applications of ionic liquids is to produce electricity from heat. The iron oxide nanoparticle is a potent electrical particle, which is expected to improve the heat’s efficiency to electricity conversion, however, it is prone to aggregation and sedimentation, which hamper its application. One of the methods to enhance the nanoparticle’s solubility and electrical properties is the use of a stabilizing component...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublikacjaIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Antibiotic-sterol interactions provide insight into the selectivity of natural aromatic analogues of amphotericin B and their photoisomers
PublikacjaAromatic heptaene macrolides (AHMs) belong to the group of polyene macrolide antifungal antibiotics. Members of this group were the first to be used in the treatment of systemic fungal infections. Amphotericin B (AmB), a non-aromatic representative of heptaene macrolides, is of significant clinical importance in the treatment of internal mycoses. It includes the all-trans heptaene chromophore, whereas the native AHMs contain two...