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Wyniki wyszukiwania dla: PROTON AFFINITY
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Proton affinity and proton transfer energy for selected organic molecules
PublikacjaThe Hartree-Fock method in 6-311G** molecular orbitals basis set has been applied to calculations of proton affinities and proton transfer reaction energies for water, methanol, acetaldehyde, ethanol, acetone, acetic acid, methyl acetate and ethyl acetate.
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublikacjaThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Chiral Pyrazolo[4,3-e][1,2,4]triazine Sulfonamides—Their Biological Activity, Lipophilicity, Protein Affinity, and Metabolic Transformations
PublikacjaReferring to our previous laboratory results related to the tyrosinase and urease inhibition by pyrazolo[4,3-e][1,2,4]triazine sulfonamides, we examined here in silico the mechanism of action at the molecular level of the investigated pyrazolotriazine sulfonamides by the molecular docking method. The studied compounds being evaluated for their cytotoxic effect against cancer cell lines (MCF-7, K-562) and for recombinant Abl and...
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Affinity of fentanyl and its derivatives for the σ1-receptor
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Quantitative structure–retention relationships in affinity high-performance liquid chromatography
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Evaluation of Receptor Affinity, Analgesic Activity and Cytotoxicity of a Hybrid Peptide, AWL3020
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Structural factors affecting affinity of cytotoxic oxathiole-fused chalcones toward tubulin
PublikacjaSynthesis, in vitro cytotoxic activity, and interaction with tubulin of (E)-1-(6-alkoxybenzo[d][1,3]oxathiol- 5-yl)-3-phenylprop-2-en-1-one derivatives (2) are described. Some of the compounds demonstrated cytotoxic activity at submicromolar concentrations, and the activity could be related to interaction with tubulin at the colchicine binding site. Interaction of selected derivatives with tubulinwas evaluated using molecular modeling,...
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Synthesis of Fentanyl Triazole Derivatives and their Affinity for Mu-Opioid and Sigma-1 Receptors
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Effect of Chitosan Deacetylation on Its Affinity to Type III Collagen: A Molecular Dynamics Study
PublikacjaThe ability to form strong intermolecular interactions by linear glucosamine polysaccharides with collagen is strictly related to their nonlinear dynamic behavior and hence bio-lubricating features. Type III collagen plays a crucial role in tissue regeneration, and its presence in the articular cartilage affects its bio-technical features. In this study, the molecular dynamics methodology was applied to evaluate the effect of...
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublikacjaThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Tricyclic xanthine derivatives containing a basic substituent: adenosine receptor affinity and drug-related properties
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Similarities and differences in affinity and binding modes of tricyclic pyrimido- and pyrazinoxanthines at human and rat adenosine receptors
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Positional Scanning Identifies the Molecular Determinants of a High Affinity Multi-Leucine Inhibitor for Furin and PACE4
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Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer
PublikacjaMembrane-active antibiotics are known to selectively target certain pathogens based on cell membrane properties, such as fluidity, lipid ordering, and phase behavior. These are in turn modulated by the composition of a lipid bilayer and in particular by the presence and type of membrane sterols. Amphotericin B (AmB), the golden standard of antifungal treatment, exhibits higher activity toward ergosterol-rich fungal membranes, which...
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Molecular dynamics simulations of the affinity of chitin and chitosan for collagen: the effect of pH and the presence of sodium and calcium cations
PublikacjaChitosan and chitin are promising biopolymers used in many areas including biomedical applications, such as tissue engineering and viscosupplementation. Chitosan shares similar properties with hyaluronan, a natural component of synovial fluid, making it a good candidate for joint disease treatment. The structural and energetic consequences of intermolecular interactions are crucial for understanding the biolubrication phenomenon...
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IMAGING OF PROTON BRAGG PEAKS IN LiF
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Proton affinities of simple organic compounds
PublikacjaThe Restricted Hatree-Fock method with 6-311G** split-valence molecular orbitals basis sets has been applied to geometrical optimizations and calculations of total electronic, zero point vibrational energies and proton affinities at 298 K for small neutral and protonated alkanes, alcohols, acetic acid, methyl and ethyl acetate, acetone, and acetaldehyde. Calculated values of proton affinities are compared with experimental data.
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High temperature proton conduction in LaSbO4
PublikacjaLanthanum orthoantimonate was synthesized using a solid‐state synthesis method. To enhance the possible protonic conductivity, samples with the addition of 1 mol% Ca in La‐site, were also prepared. The structure was studied by the means of X‐ray diffraction, which showed that both specimens were single phase. The materials crystallized in the space group P2 1 /n. Dilatometry revealed that material expands non‐linearly with the...
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Modeling of small molecule's affinity to phospholipids using IAM-HPLC and QSRR approach enhanced by similarity-based machine algorithms
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Expression of high affinity choline transporter during mouse development in vivo and its upregulation by NGF and BMP-4 in vitro
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Proton transfer reactions for ionized water clusters
PublikacjaCalculations of formation energies of the ionized water clusters and energies of reactions between small (including less than eight water molecules) neutral and positively ionized water clusters are presented. Moreover, we discuss some reaction paths between neutral and positively charged dimers, trimers and tetramers and proton transfer reactions (PTR) between cyclic clusters and H3O+ ions which can appear in beam experiments...
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Indium doping in SrCeO3 proton-conducting perovskites
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In vitro affinity of Deinococcus radiodurans MutS towards mismatched DNA exceeds that of its orthologues from Escherichia coli and Thermus thermophilus
PublikacjaThe mismatch binding protein MutS is responsible for the recognition of mispaired and unpaired bases, which is the initial step in DNA repair. Among the MutS proteins most extensively studied in vitro are those derived from Thermus thermophilus, Thermus aquaticus and Escherichia coli. Here, we present the first report on the in vitro examination of DNA mismatch binding activity of MutS protein from Deinococcus radiodurans and confront...
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The role of intestine and liver in glucuronidation of the imidazo- and triazoloacridinone antitumor agents, C-1311 and C-1305: High affinity substrates for UGT1A10
PublikacjaCelem przeprowadzonych badań było określenie roli poszczególnych izoform UDP-glukuronylotransferazy (UGT)oraz mikrosomów jelita(HIM)i wątroby (HLM) wyizolowanych od różnych pacjentów w metabolizmie pochodnych akrydonu, związków C-1311 i C-1305. Wykazano, że rodziną UGT katalizującą przemiany C-1305 i C-1311 jest UGT1A, z najwyższą aktywnością wykazywaną przez pozawątrobowy izoenzym UGT1A10. Rozkład aktywności frakcji mikrosomalnych...
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Moving out of CF3‐Land: Synthesis, Receptor Affinity, and in silico Studies of NK1 Receptor Ligands Containing a Pentafluorosulfanyl (SF5) Group
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Proton Transfer Reaction Mass Spectrometry for Plant Metabolomics
PublikacjaVolatile organic compounds (VOCs) emitted by plants are a valuable source of information on their growth, theirresponse to stress, and the condition of their habitat. The recent trend in the analysis of low-mass molecules ofplant origin is metabolomics, which in the context of volatiles is often referred to as volatolomics. It requires theuse of modern analytical instrumentation...
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Proton conductivity in multi-component ABO4-type oxides
PublikacjaThis work investigates how configurational entropy in oxides could affect proton conductivity. For this purpose, three samples of different elemental compositions are synthesized. Five, six and seven elements were introduced into the A-site of ANbO4, forming La1/5 Nd1/5 Sm1/5Gd1/5 Eu1/5NbO4, La1/6Nd1/6Sm1/6Gd1/6Eu1/6Ho1/6NbO4 and La1/7Nd1/7Sm1/7Gd1/7Eu1/7Ho1/7Er1/7NbO4, respectively. The high configuration disorder changes the...
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Pharmacophore models based studies on the affinity and selectivity toward 5-HT1A with reference to α1-adrenergic receptors among arylpiperazine derivatives of phenytoin
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New imidazoline/alpha2-adrenoceptors affecting compounds - 4(5)-(2-aminoethyl)imidazoline (dihydrohistamine) derivatives. synthesis and receptor affinity studies
Publikacjapołączenie struktury agmatyny i imidazoliny pozwoliło na otrzymanie nowej grupy ligandów receptorów imidazolinowych i alfa2-adrenergicznych, pochodnych 4(5)-(2-aminoetylo)imidazoliny. otrzymano oraz zbadano oddziaływanie nowych pochodnycch jak i analogów znanych ligandów - klonidyny, rilmenidyny, idazoksanu i antazoliny w stosunku do receptorów imidazolinowych oraz alfa2-adrenergicznych.
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Accelerated Monte Carlo method for computation of photon migration by matrix description of photon direction
PublikacjaPrzedstawiono metodę obliczeń dyfuzji fotonów w materiałach silnie rozpraszających, będącą modyfikacją metody Monte Carlo. Modyfikacja ta polega na zastąpieniu wektorowego opisu kierunku propagacji fotonów poprzez opis macierzowy, co pozwala na około 5% redukcję czasu obliczeń na komputerach z jednopotokowym przetwarzaniem zmiennopozycyjnym lub większą w wypadku wielopotokowego przetwarzania.
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Proton hydration in aqueous solution: FTIR studies of HDO spectra
PublikacjaW artykule scharakteryzowano sfery hydratacyjne protonu w roztworze wodnym na podstawie pomiarów widm FTIR wody półciężkiej (HDO), rozcieńczonej izotopowo w H2O. Wyniki eksperymentalne skonfrontowano z obliczonymi metodami chemii kwantowej strukturami niewielkich klasterów wodnych typu H+(H2O)n. Otrzymane geometrie optymalne porównano z odległościami międzyatomowymi otrzymanymi na podstawie położeń pasm HDO. Pierwsza sfera hydratacyjna...
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Modification of gradient HPLC method for determination of small molecules' affinity to human serum albumin under column safety conditions: Robustness and chemometrics study
PublikacjaIn the early stages of drug discovery, beyond the biological activity screening, determining the physicochemical properties that affect the distribution of molecules in the human body is an essential step. Plasma protein binding (PPB) is one of the most important investigated endpoints. Nevertheless, the methodology for measuring %PPB is significantly less popular and standardized than other physicochemical properties, like lipophilicity....
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Molecular Determinants of Proton Transfer in ATP Synthase FO Complex
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Proteomic Analysis of Proton Beam Irradiated Human Melanoma Cells
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Proton Conducting Ceramic Powder Synthesis by a Low Temperature Method
PublikacjaMolten salt synthesis (MSS) is a simple method for the preparation of ceramic powders with specific morphology. The main role of the molten salts is to increase the reaction rate and lower the reaction temperature. It occurs because of much higher mobility of reactants in the liquid medium than in the solid state. In this work the molten salt synthesis was applied to produce ceramic powders of La0995Ca0005NbO4 and BaCe09−xZrxY01O3....
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Thermal and Chemical Expansion in Proton Ceramic Electrolytes and Compatible Electrodes
PublikacjaThis review paper focuses on the phenomenon of thermochemical expansion of two specific categories of conducting ceramics: Proton Conducting Ceramics (PCC) and Mixed Ionic-Electronic Conductors (MIEC). The theory of thermal expansion of ceramics is underlined from microscopic to macroscopic points of view while the chemical expansion is explained based on crystallography and defect chemistry. Modelling methods are used to predict...
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Dynamic characteristics of the proton exchange membrane fuel cell module
PublikacjaThe paper describes a fuel cell based system and its performance. The system is based on two fuel cell units, DC/DC converter, DC/AC inverter, microprocessor control unit, load unit, bottled hydrogen supply system and a set of measurement instruments. In the study presented in the paper a dynamic response of the proton exchange membrane (PEM) fuel cell system to unit step change load as well as to periodical load changing cycles...
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Dosimetric evaluation of a novel polymer gel dosimeter for proton therapy
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Novel Class of Proton Conducting Materials—High Entropy Oxides
PublikacjaHere, for the first time, we present data on proton conductivity of high-entropy, single-phase perovskites. The BaZr0.2Sn0.2Ti0.2Hf0.2Ce0.2O3−δ, BaZr0.2Sn0.2Ti0.2Hf0.2Y0.2O3−δ, BaZr1/7Sn1/7Ti1/7Hf1/7Ce1/7Nb1/7Y1/7O3−δ, and BaZr0.15Sn0.15Ti0.15Hf0.15Ce0.15Nb0.15Y0.10O3−δ single-phase perovskites were synthesized. Before electrical measurements, materials were characterized using X-ray diffraction (XRD), scanning electron microscopy...
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DNAffinity: a machine-learning approach to predict DNA binding affinities of transcription factors
PublikacjaWe present a physics-based machine learning approach to predict in vitro transcription factor binding affinities from structural and mechanical DNA properties directly derived from atomistic molecular dynamics simulations. The method is able to predict affinities obtained with techniques as different as uPBM, gcPBM and HT-SELEX with an excellent performance, much better than existing algorithms. Due to its nature, the method can...
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ESCASA : Analytical estimation of atomic coordinates from coarse‐grained geometry for nuclear‐magnetic‐resonance ‐assisted protein structure modeling. I. Backbone and Hβ protons
PublikacjaA method for the estimation of coordinates of atoms in proteins from coarse-grained geometry by simple analytical formulas (ESCASA), for use in nuclear-magnetic-resonance (NMR) data-assisted coarse-grained simulations of proteins is proposed. In this paper, the formulas for the backbone Hα and amide (HN) protons, and the side-chain Hβ protons, given the Cα-trace, have been derived and parameterized, by using the interproton distances...
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TU-D-BRB-09: Dosimetric Validation of the Proton-Sensitive BANG® 3 PRO-2 Polymer Gel Dosimeter Irradiated by Single Field Therapeutic Proton Beams
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Covariance approach to the free photon field
PublikacjaWprowadziliśmy teorię fotonu poprzez tą samą zasadę, co dla pojedynczej czą-stki w kwantowej mechanice używając C*-algebraicznego podejścia kowariantychukładów.
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Hydratacja protonu w roztworze wodnym
PublikacjaZjawiska związane z hydratacją protonu w roztworze wodnym wciąż są słabo poznane a ich badanie stanowi przedmiot dociekań naukowych od kilkudziesięciu lat. W artykule omówiono obecny stan badań tego pozornie prostego układu, zwracając szczególną uwagę na najpopularniejsze techniki badawcze: chemię obliczeniową, spektroskopię oscylacyjną i techniki dyfrakcyjne. Najnowsze doniesienia naukowe z przeciągu ostatnich kilku lat omówiono...
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Two-photon microperimetry with picosecond pulses
PublikacjaTwo-photon vision is a phenomenon associated with the perception of short pulsesof near-infrared radiation (900-1200 nm) as a visible light. It is caused by the nonlinear processof two-photon absorption by visual pigments. Here we present results showing the influence ofpulse duration and repetition rate of short pulsed lasers on the visual threshold. We comparedtwo-photon sensitivity maps of the retina obtained for subjects with...
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Driving proton transfer reactions in the 2-methylfuran ring with external forces
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O-256 Evaluation of the fertility potential of semen using Proton NMR
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Antimony substituted lanthanum orthoniobate proton conductor – structure and electronic properties.
PublikacjaX‐ray and neutron diffraction have been utilized to analyze the crystalline and electronic structure of lanthanum orthoniobate substituted by antimony. Using X‐ray absorption spectroscopy and photoelectron spectroscopy, changes in the electronic structure of the material upon substitution have been analyzed. The structural transition temperature between fergusonite and scheelite phases for 30 mol% antimony substitution was found...
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How to Design Affect-aware Educational Systems – the AFFINT Process Approach
PublikacjaComputer systems, that support learning processes, can adapt to the needs and states of a learner. The adaptation might directly address the knowledge deficits and most tutoring systems apply an adaptable learning path of that kind. Apart from a preliminary knowledge state, there are more factors, that influence education effectiveness and among those there are fluctuating emotional states. The tutoring systems may recognize or...
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Performance and Stability in H2S of SrFe0.75Mo0.25O3-δ as Electrode in Proton Ceramic Fuel Cells
PublikacjaThe H2S-tolerance of SrFe0.75Mo0.25O3-δ (SFM) electrodes has been investigated in symmetric proton ceramic fuel cells (PCFC) with BaZr0.8Ce0.1Y0.1O3-δ (BZCY81) electrolyte. The ionic conductivity of the electrolyte under wet reducing conditions was found to be insignificantly affected in the presence of up to 5000 ppm H2S. The fuel cell exhibited an OCV of about 0.9 V at 700 °C, which dropped to about 0.6 V and 0.4 V upon exposure...