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Wyniki wyszukiwania dla: MOLECULAR STRUCTURE
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An ancestral molecular response to nanomaterial particulates
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ELECTRON ATTACHMENT TO HETEROGENEOUS MOLECULAR CLUSTERS
PublikacjaHeterogeneous clusters are unique model species enabling studies of bulk and surface processes by vacuum restricted methods. This is of particular importance for the reactions of low-energy electrons which have extremely short penetration depth in bulk environments. This contribution overviews our recent experiments with low-energy electrons and clusters prepared by different techniques. First, the deposition of molecules on argon...
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Cellular and molecular basis of thyroid autoimmunity
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Antimicrobial molecular nanocarrier–drug conjugates
PublikacjaMany antimicrobial drugs are poorly active against pathogenic microbes causing intracellular infections, such as Mycobacterium tuberculosis or Plasmodium falciparum. On the other hand, several known antimicrobial agents are not effective enough because of their limited cellular penetration. A common feature of both challenges is the inability of an active agent to cross the biological membrane(s). One of the possible approaches...
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Molecular modelling of a psychrophilic β-galactosidase
PublikacjaAntarktyczny szczep, gram-ujemnych bakterii, wyizolowanych z przewodu pokarmowego kryla z gatunku Thyssanoessa macrura, sklasyfikowany na podstawie analizy sekwencji nukleotydowej geny 16S rDNA jako Pseudoalteromonas sp. 22b jest producentem wewnątrzkomórkowej zimnolubnej beta-galaktozydazy. Ponieważ enzym ten wykazuje wysoką aktywność katalityczną w zakresie temperatur od 0 do 30 stC, stanowi on atrakcyjny biokatalizator, użyteczny...
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Enzymatic cross-linking of β-lactoglobulin in solution and at air–water interface: Structural constraints
PublikacjaEffective and controlled use of cross-linking enzymes in structure engineering of food systems depends on characterization of the favorable conditions for enzyme-substrate complex and the limiting factors for the desired modification. In this respect, we analyzed the susceptibility of bovine β-lactoglobulin (BLG) to enzymatic cross-linking by Trichoderma reesei tyrosinase (TrTyr) and transglutaminase (TG). Changes in BLG molecular...
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Synthesis, Structure and Properties of Poly(ester-Urethane-Urea)s Synthesized Using Biobased Diamine
PublikacjaModern polymer science and technology is focused on the development of partial or fully green polymers. This focus is related to green chemistry trends, which propose using natural and renewable resources as monomers in the synthesis of polymers. In this study, biobased diamine was used as a chain extender of ester-urethane prepolymer. Obtained poly(ester-urethane-urea) contains 16 wt% of biobased diamine. There is mention of an...
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublikacjaGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...
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Multigap superconducting state in molecular metallic hydrogen
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MOLECULAR SIMULATIONS OF NEOCARZINOSTATIN CHROMOPHORE RELEASE MECHANISM
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A ferrocene-templated Pd-bearing molecular reactor
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Molecular basis of TRF proteins and their interactions with peptides
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Molecular dynamics simulation of polymerization of p-xylylene
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Molecular simulation study of cooperativity in hydrophobic association
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Molecular Modeling of the Neurohypophyseal Receptor/Atosiban Complexes
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Molecular Classification of Low-Grade Diffuse Gliomas
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Molecular properties with dual basis set methods
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Coherent electron transport in hydrocarbon molecular devices
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Hubbard operators approach to the transport in molecular junctions
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Molecular Biology of Meniscal Healing: A Narrative Review
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Molywood: streamlining the design and rendering of molecular movies
PublikacjaMotivation High-quality dynamic visuals are needed at all levels of science communication, from the conference hall to the classroom. As scientific journals embrace new article formats, many key concepts – particularly in structural biology – are also more easily conveyed as videos than still frames. Notwithstanding, the design and rendering of a complex molecular movie remain an arduous task. Here, we introduce Molywood, a robust...
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Do positrons measure atomic and molecular diameters?
PublikacjaWe report on density functional calculations (DFT) of elastic integral scattering cross-sections for positron collisions with argon, krypton, nitrogen and methane. The long-range asymptotic polarization potential is described using higher-order terms going much beyond an induced dipole potential (−α / r 4) while the short-range interaction is modeled by two different forms of electron – positron correlation potential (Boroński-Nieminen...
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublikacjaA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Molecular level interpretation of excess infrared spectroscopy
PublikacjaInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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Professor Edward Borowski and molecular aspects of chemotherapy.
PublikacjaPrzedstawiono sylwetkę naukową i krótkie podsumowanie najważniejszych osiągnięć badawczych profesora Edwarda Borowskiego. Profesor Borowski jest autorem lub współautorem około 800 publikacji naukowych oraz 70 patentów, a jego prace były cytowane ponad 1100 razy. Do najważniejszych osiągnięć prof. Borowskiego i Jego zespołu naukowego należy zaliczyć: izolację i charakterystykę antybiotyków peptydowych, tetainy i edeiny oraz antybiotyków...
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Structure versus hydrolytic and thermal stability of bio-based thermoplastic polyurethane elastomers composed of hard and soft building blocks with high content of green carbon
PublikacjaNowadays, sustainability plays a key role in the design and synthesis of new materials. One of the methods for the preparation of green materials is incorporation into their structure the monomers with a high content of green carbon. Therefore, the aim of this work was to investigate the influence of the type and molecular mass of two bio-based polyester polyols and bio-glycol on the properties of aliphatic partially bio-based...
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Structure analysis and thermal degradation characteristics of bio-based poly(propylene succinate)s obtained by using different catalyst amounts
PublikacjaLinear bio-based polyester polyols were prepared with the use of succinic acid and 1.3-propanediol (both with natural origin). As a catalyst was used tetraisopropyl orthotitanate (TPT). In order to determine the effect of various catalyst content on the thermal degradation characteristics, three different TPT amounts, as a 1.3-propanediol equivalent, were used, namely 0.1 mass% (PPS-0.1), 0.2 mass% (PPS-0.2) and 0.25 mass% (PPS-0.25)....
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Seasonal variability and morphological structure of bacteria in the Admiralty Bay (King George Island, Antarctic).
PublikacjaIntroduction: The aim of investigations was to state whether melting glaciers cause mass mortality of the sea stenohalyne organisms, what in consequence can lead to an increase of accumulation and growth of psychrophilic bacteria. It may be also that fresh melting water is unfavourable to the sea bacteria and front glacier's regions are not the areas of their intensive development. Methods: Field investigations were done in Admiralty...
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Synthesis, Structure, and Spectroscopic Properties of Calcium Thiophenecarboxylate Polymers. Structural Comparison with Analogous Lead Complexes
PublikacjaThree novel calcium coordination polymers [Ca(2tpCOO)2(2mpa)(H2O)]n (1), [Ca(3tpCOO)2(2mpa)(H2O)]n (2), and {[Ca(3tpacCOO)2(H2O)2]⋅⋅⋅H2O}n (3) (2tpCOO− or 3tpCOO− – thiophene-2- or thiophene-3-carboxylate, 3tpacCOO− – thiophene-3-acetate, 2mpa – 2-methylpropanal), were synthesised using a self-assembly method. The obtained polymers were characterised using SC-XRD, FTIR, UV-Vis DRS, thermogravimetric and luminescence analyses. The...
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublikacjaAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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Effect of hydroxylated soybean oil and bio-based propanediol on the structure and thermal properties of synthesized bio-polyurethanes
PublikacjaThe aim of this work was to obtain bio-polyurethanes using synthetic compounds and bio-components, i.e. bio-glycols. Bio-polyurethanes were prepared by means of the prepolymer method. Prepolymers were synthesized from 4,4′-diphenylmethane diisocyanate (MDI) and a polyol mixture containing 75% by weight of commercial polyether and 25% by weight of hydroxylated soybean oils (H2 or H3), the latter being obtained in the reaction with...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublikacjaIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Raman spectra for pyrolized natural compounds
Dane BadawczeThe presented data showcases the results of Raman spectroscopy analysis conducted on pyrolyzed natural compounds both with and without the inclusion of graphene. The study delved into four specific compounds: methylcellulose with lysine (ML), methylcellulose with lysine-graphene composite (MLG), algae (A), and algae-graphene composite (AG). Raman spectra...
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Structure-property relationships in peroxide-assisted blends of poly(ε-caprolactone) and poly(3-hydroxybutyrate)
PublikacjaPoly(ε-caprolactone) and poly(3-hydroxybutyrate) (PCL/PHB) blends in two weight ratios (75/25 and 50/50) were reactively compatibilized in the presence of di-(2-tert-butyl-peroxyisopropyl)-benzene and dicumyl peroxide as free radical initiators. Rheological, mechanical, thermal properties and morphological features, as well as the chemical structure of PCL/PHB blends were investigated. It was found that regardless of PCL/PHB blend...
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The role of bile salts in digestion
PublikacjaBile salts (BS) are bio-surfactants present in the gastrointestinal tract (GIT) that play a crucial role in the digestion and absorption of nutrients. The importance of BS for controlled release and transport of lipid soluble nutrients and drugs has recently stimulated scientific interest in these physiological compounds. BS are so-called facial amphiphiles showing a molecular structure that is very distinct from classical surfactants....
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Molecular basis of lipopolysaccharide heterogeneity in Escherichia coli: envelope stress-responsive regulators control the incorporation of glycoforms with a third 3-deoxy-α-D-manno-oct-2-ulosonic acid and rhamnose.
PublikacjaMass spectrometric analyses of lipopolysaccharide (LPS) from isogenic Escherichia coli strains with nonpolar mutations in the waa locus or overexpression of their cognate genes revealed that waaZ and waaS are the structural genes required for the incorporation of the third 3-deoxy-α-D-manno-oct-2-ulosonic acid (Kdo) linked to Kdo disaccharide and rhamnose, respectively. The incorporation of rhamnose requires prior sequential incorporation...
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Properties of water in the region between a tubulin dimer and a single motor head of kinesin
PublikacjaA kinesin is a molecular motor that can perform movement on a microtubule track in a stepping-like manner. This motion is connected with processes of association and dissociation of kinesin and tubulin. Water is an important participant in these kinds of molecular interactions. This is why we have decided to investigate the dynamical and structural properties of water in the region between the kinesin catalytic domain and the tubulin...
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Novel primosomal protein B from thermophilic bacterium Thermoanerobacter tengcongensis
PublikacjaWe report the identification and characterization of theprimosomal protein B (PriB) from thermophilic bacteriumThermoanerobacter tengcongensis (TtePriB). It is the largestknown bacterial PriB protein consisting 216 amino acidresidues with a calculated molecular mass of 25 kDa. Surprisingly,it is functional as monomer containing two single-stranded DNA binding domain (OB-fold) and it is thecompletely new kind structure of SSB protein....
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Same but different — Molecular comparison of human KTI12 and PSTK
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Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
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An efficient molecular docking using conformational space annealing
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Lipid-protein interactions in membranes: a molecular modelling study
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Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
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Molecular factors involved in the development of diabetic foot syndrome.
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Shape resonance of the ethylene anion stabilized in a molecular trap
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Role of electronic correlations in the transport characteristics of molecular junctions
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Changes of Conformation in Albumin with Temperature by Molecular Dynamics Simulations
PublikacjaThis work presents the analysis of the conformation of albumin in the temperature range of 300K – 312K, i.e., in the physiological range. Using molecular dynamics simulations, we calculate values of the backbone and dihedral angles for this molecule. We analyze the global dynamic properties of albumin treated as a chain. In this range of temperature, we study parameters of the molecule and the conformational entropy derived from...
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Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
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Molecular dynamics of fentanyl bound to μ-opioid receptor
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