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Wyniki wyszukiwania dla: MOLECULAR MOVIES
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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 basis of TRF proteins and their interactions with peptides
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Molecular Modelling of the Neurophysin II/Vasopressin Complex
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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 structures of two E-azobenzocrown ethers
PublikacjaRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
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Comparative molecular modelling of biologically active sterols
PublikacjaMembrane sterols are targets for a clinically important antifungal agent – amphotericin B. The relatively specific antifungal action of the drug is based on a stronger interaction of amphotericin B with fungal ergosterol than with mammalian cholesterol. Conformational space occupied by six sterols has been defined using the molecular dynamics method to establish if the conformational features correspond to the preferential interaction...
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Molecular hydrogen solvated in water – A computational study
PublikacjaThe aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...
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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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Advanced Potential Energy Surfaces for Molecular Simulation
PublikacjaAdvanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical models, a paucity of approximate models...
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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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Molecular dynamics studies of polyurethane nanocomposite hydrogels
PublikacjaPolyurethane PEO-based hydrogels have a broad range of biomedical applicability. They are attractive for drug-controlled delivery systems, surgical implants and wound healing dressings. In this study, a PEO based polyurethane hydrogels containing Cloisite R 30B, an organically modified clay mineral, was synthesized. Structure of nanocomposite hydrogels was determined using XRD technique. Its molecular dynamics was studied by means...
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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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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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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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Conserved motifs of MutL proteins
PublikacjatThe MutL protein is best known for its function in DNA mismatch repair (MMR). However, there isevidence to suggest that MutL is not only the linker connecting the functions of MutS and MutH in MMR,but that it also participates in other repair systems, such as Very Short Patch (VSP), Base Excision (BER)and Nucleotide Excision Repair (NER). This study set out to identify the most highly conserved aminoacid sequence motifs in MutL...
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Drift, wow and flutter measurement and reduction in shrunken movie soundtracks
PublikacjaReferat przedstawia metodę i algorytmy do oceny i redukcji dryfu, kołysania i drżenia w skurczonych taśmach filmowych. Przedstawione algorytmy działają w oparciu o przetwarzaniu obrazu taśmy filmowej w celu wyznaczenia jej lokalnego skurczu, który jest jednym z powodów powstawania dryfu, kołysania i drżenia. Lokalny skurcz taśmy można wyznaczyć dzięki analizie wysokości: ramki obrazu, perforacji, lub innego, standaryzowanego elementu...
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The Ellenbogen's “Matter as Software” Concept for Quantum Computer Implementation. C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublikacjaThe TBN bottom-up strategy of building quantum devices from C60 and X@C60 MBBs is proposed as an extension of the Ellenbogen's “Matter as Software” idea to quantum information processing. The capped SW or DW CNT STM tip is considered as device for manipulating C60 and X@C60 molecules. In this article, the possibility of using easily available on the market C60 Fullerene and endohedral X@C60 molecules together with commercial CNT...
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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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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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Role of electronic correlations in the transport characteristics of molecular junctions
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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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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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Molecular diagnosis in type I epithelial ovarian cancer
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Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublikacjaArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublikacjaTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Real-Time PCR: molecular technique of many applications
PublikacjaReal-Time PCR is a sensitive DNA amplification technique initially applied in genetics and molecular biology. It enables in vivo copying of the selected DNA fragment (flanked by two primers) by the thermostable polymerase (in the presence of magnesium ions and deoxynucleotide triphosphates) and simultaneous measurement of the fluorescence. For one or more specific sequences in a DNA sample, real-time PCR enables both detection...
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Molecular Dynamics simulations of thermal conductivity of penta-graphene
PublikacjaThe thermal conductivity of penta-graphene (PG), a new two dimensional carbon allotrope and its dependence on temperature, strain, and direction are studied in this paper. The thermal conductivity of PG is investigated using a non-equilibrium molecular dynamics simulation (NEMD) with the Two Region Method by applying the optimized Tersoff interatomic potential. Our study shows that the thermal conductivity of PG (determined for...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublikacjaPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Telomerase inhibition - unfulfilled hopes in the perfect molecular target
PublikacjaTelomerase plays a pivotal role in cell proliferation, homeostasis, and neoplastic transformation, making it a promising molecular target for cancer chemotherapy. Of note, although hTERT has been explored thoroughly as a target, none of the promising molecules has been approved as a drug until now. The subject of research conducted as part of my doctoral dissertation is explaining the cellular and molecular mechanism of action...
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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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Fatty acids as molecular carriers in cleavable antifungal conjugates
PublikacjaConjugates composed of C2-18 fatty acid (FA) residues as a molecular carrier and 5-fluorocytosine (5-FC) as an active agent, released upon the action of intracellular esterases on the ester bond between FA and “trimethyl lock” intramolecular linker, demonstrate good in vitro activity against human pathogenic yeasts of Candida spp. The minimal inhibitory concentrations (MIC) values for the most active conjugates containing caprylic...
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Cyanobacteria and cyanotoxins in Polish freshwater bodies
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Automatic Analysis of Trajectories of Moving Objects
PublikacjaOngoing monitoring is essential to providing security and safety of maritime and air operations. This paper presents the research in the area of automatic analysis of movement of unrestricted vehicles like ships and air-planes. The analysis is aimed at extraction of trajectory information, and the results can be used to identify anomalous behaviour in archived and real-time data. In this paper we focus on data acquired using the...
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Hybrid model of moving or rotating continua
PublikacjaThe paper introduces the method of the model reduction of systems that experience a Coriolis acceleration or gyroscopic effect component. In such causes that corresponding system equations are non-self-adjoined. Modal reduced model is built up for the system without Coriolis or gyroscopic effect terms. These phenomena are next included by application of any lumping technique. Hence, the final reduced model is a hybrid one, obtained...
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Broadcast copies reveal the quantumness of correlations
PublikacjaWe study the quantumness of bipartite correlations by proposing a quantity that combines a measure of total correlations-mutual information-with the notion of broadcast copies-i.e., generally nonfactorized copies-of bipartite states. By analyzing how our quantity increases with the number of broadcast copies, we are able to classify classical, separable, and entangled states. This motivates the definition of the broadcast regularization...
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Hybrid Model of Axially Moving Continua
PublikacjaThe paper introduces the method of the model reduction of systems that experience a Coriolis acceleration component. It causes that system equations are non-self-adjoined. To avoid such problem modal, reduced model is built up for the system without Coriolis acceleration terms which are next included by application of any lumping technique. Hence, the final reduced model is a hybrid one, obtained by both lumping and modal methods...
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Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies
PublikacjaSyntetyczne antracenodionowe leki przeciwnowotworowe, w przeciwieństwie do antybiotyków antracyklinowych, charakteryzują się słabym wytwarzaniem wolnych rodników w układach z dehydrogenazą NADH. Wyniki prezentowane w artykule wskazują, że ani potencjał redukcyjny, ani konformacja łańcuchów bocznych, ani energie orbitali granicznych (LUMO i HOMO) nie determinują zdolności antracenedionów do stymulacji wytwarzania reaktywnych form...
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Moleculars Materials in Optoelectronics and Photovoltaic Devices
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A self-stabilizing algorithm for finding a spanning tree in a polynomial number of moves
PublikacjaW pracy rozważa się rozproszony model obliczeń, w którym struktura systemu jest reprezentowana przez graf bezpośrednich połączeń komunikacyjnych. W tym modelu podajemy nowy samostabilizujący algorytm znajdowania drzewa spinającego. Zgodnie z naszą wiedzą jest to pierwszy algorytm dla tego problemu z gwarantowaną wielomianową liczbą ruchów.
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Identification of 1H‐indene‐(1, 3, 5, 6)‐tetrol derivatives as potent pancreatic lipase inhibitors using molecular docking and molecular dynamics approach
PublikacjaPancreatic lipase is a potential therapeutic target to treat diet-induced obesity in humans, as obesity-related diseases continue to be a global problem. Despite intensive research on finding potential inhibitors, very few compounds have been introduced to clinical studies. In this work, new chemical scaffold 1H-indene-(1,3,5,6)-tetrol was proposed using knowledge-based approach, and 36 inhibitors were derived by modifying its...
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Molecular Modeling of Interaction of the Vasopressin Analogs with Vasopressin and Oxytocin Receptors
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