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Wyniki wyszukiwania dla: HIV-1 INTEGRASE, INHIBITORS, DOCKING, ACTIVE SITE, ALLOSTERIC SITE,MOLECULAR DYNAMICS
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Active Suppression of Nonstationary Narrowband Acoustic Disturbances
PublikacjaIn this chapter, a new approach to active narrowband noise control is presented. Narrowband acoustic noise may be generated, among others, by rotating parts of electro-mechanical devices, such as motors, turbines, compressors, or fans. Active noise control involves the generation of “antinoise”, i.e., the generation of a sound that has the same amplitude, but the opposite phase, as the unwanted noise, which causes them to interfere...
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Structure-activity relationship study of tetrapeptide inhibitors of the Vascular Endothelial Growth Factor A binding to Neuropilin-1
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Design of serine proteinase inhibitors by combinatorial chemistry using trypsin inhibitor SFTI‐1 as a starting structure
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Molecular modelling of transition state analogue inhibitors of glucosamine-6-P synthase and glucose-6-P isomerase.
PublikacjaStruktura kompleksu 2-amino-2-deoksy-D-glucitolo-6-P (ADGP) z centrum aktywnym syntazy GlcN-6-P z E. coli została wykorzystAna jako punkt wyjścia do modelowania molekularnego analogów ADGP. Używając programu GROMOS96 wygenerowano konformacje analogów o najniższych energiach wewnętrznych, które następnie ''dokowano'' w centrum aktywnym enzymu. Dokonano syntezy wybranych związków i określono parametry kinetyczne i termodynamiczne...
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Procognitive activity of nitric oxide inhibitors and donors in animal models
PublikacjaNitric oxide is a small gaseous molecule that plays important roles in the majority of biological functions. Impairments of NO-related pathways contribute to the majority of neurological disorders, such as Alzheimer’s disease (AD), and mental disorders, such as schizophrenia. Cognitive decline is one of the most serious impairments accompanying both AD and schizophrenia. In the present study, the activities of NO donors, slow (spermine...
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VIBRATION SURVEILLANCE DURING MILLING OF FLEXIBLE DETAILS WITH A USE OF THE ACTIVE OPTIMAL CONTROL
PublikacjaThe main goal of modern machining operations is to achieve increasingly better performance. High Speed Machining and/or High Performance Cutting, despite a lot of advantages, have also some drawbacks, for example, a possibility of losing stability and development of self-excited chatter vibration. This paper presents an approach of vibration surveillance during high speed milling with a use of active optimal control. Non-stationary...
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(4-(Bis(4-Fluorophenyl)Methyl)Piperazin-1-yl)(Cyclohexyl)Methanone Hydrochloride (LDK1229): A New Cannabinoid CB1 Receptor Inverse Agonist from the Class of Benzhydryl Piperazine Analogs
PublikacjaSome inverse agonists of cannabinoid receptor type 1 (CB1) have been demonstrated to be anorectic antiobesity drug candidates. However, the first generation of CB1 inverse agonists, represented by rimonabant (SR141716A), otenabant, and taranabant, are centrally active, with a high level of psychiatric side effects. Hence, the discovery of CB1 inverse agonists with a chemical scaffold distinct from these holds promise for developing...
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Thermodynamics of aggregation of 1-methyl-3-tetradecylimidazolium chloride in an aqueous solution
PublikacjaZbadano zależność agregacji chlorku 1-metylo-3-tetradecyloimidazoliowego w środowisku wodnym od temperatury. Wyznaczono krytyczne stężenie agregacji (CAC) oraz stopień jonizacji metodą pomiaru przewodnictwa właściwego. Otrzymane wyniki wykorzystano do predykcji parametrów termodynamicznych - entalpii swobodnej, entalpii i entropii, stosując phase separation model. Wykazano, że krzywa zależności CAC od temperatury jest U-kształtna...
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The 2:1 cocrystal of benzamide and pentafluororbenzoic acid
PublikacjaKrystaliczna struktura centrosymetrycznej supermolekuły składa się z czterech cząsteczek benzamidu oraz dwóch kwasu karboksylowego, które powiązane są ze sobą za pomocą wiązań wodorowych typu O-H...O oraz N-H...O.
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A rapid, selective, and ultrasensitive voltammetric and gravimetric protocol for MMP-1 active form detection
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Thermodynamic study of binary mixtures of toluene with ionic liquids, 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide
PublikacjaDensities, refractive indices and viscosities at 293.15, 298.15, 303.15, 308.15 and 313.15 K of binary mixtures of toluene with 1-butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-hexyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide and 1-butylpyridinium bis(trifluoromethylsulfonyl)imide have been measured over the miscible region at p = 0.1 MPa. From the experimental data, values of excess molar volume,...
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Quality assessments of electrochromic devices: the possibleuse of 1/f current noise
PublikacjaElementy wykorzystujące zjawisko elektrochromizmu, potrafiące zmieniać przezroczystość za pomocą ładowania/rozładowania ładunkiem elektrycznym, wykonano na bazie laminatów pokrytych porowatą strukturą tlenków Ni oraz tlenków Wi-V. Oba laminaty, na które naniesiono przewodzącą warstwę In2O3, przedzielono warstwą elektrolitu. Obserwowano szumy typu 1/f w prądzie I płynącym w trakcie rozładowywania urządzenia. Gęstość widmowa mocy...
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Therapeutic Potential of Multifunctional Derivatives of Cholinesterase Inhibitors
PublikacjaThe aim of this work is review of tacrine analogues from the last three years, which were not included in the latest review work, donepezil and galantamine hybrids from 2015 and rivastigmine derivatives from 2014. In this account we summarize the efforts toward the development and characterization of non-toxic inhibitors of cholinesterases based on mentioned drugs with various interesting additional properties such as antioxidant,...
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Dynamics of quantum entanglement
PublikacjaA model of discrete dynamics of entanglement of a bipartite quantum state is considered. It involves a global unitary dynamics of the system and periodic actions of local bistochastic or decaying channel. For initially pure states the decay of entanglement is accompanied by an increase of von Neumann entropy of the system. We observe and discuss revivals of entanglement due to unitary interaction of subsystems. For some mixed states...
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Chlorido(1-pyrrolidinecarbodithioato-k2S,S')(triphenylphosphine)nickel(II)chloroform hemisolvate
PublikacjaTytułowy kompleks chloro(1-pirolidynoditiokarbaminiano-S,S')(trifenylofosfina)-nikiel(II), będący hemisolwatem chloroformu zawiera płaski rdzeń o składzie NiClS2P. Molekuły chloroformu oddziałują z kompleksem poprzez słabe wiązania C-H...S.
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Taq DNA polymerase fused with DNA binding protein with increased resistance to inhibitors from clinical samples
PublikacjaNowadays PCR method is commonly used in molecular diagnostic. However, in many cases PCR is limited, by the presence of inhibitory substances in biological, soil or food samples Efficiency and fidelity of amplification is strongly connected with DNA polymerase and reaction conditions. To meet the requirements of modern diagnostic methods it is essential to seeking for new DNA polymerases with better properties useful in these field....
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Adsorption onto zeolites: molecular perspective
Publikacja2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
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Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublikacjaPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
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Dissociative ionization dynamics of dielectric gas C3F7CN
PublikacjaFluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in high-voltage insulation. We present a combined experimental and theoretical study on its ionization dynamics probed in the 0-100 eV energy range. We exploited the total ion collection technique to determine the absolute ionization cross section, mass spectrometry to determine the fragment branching ratios and ab initio nonadiabatic molecular...
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Origin of the ornamented bâton percé from the Gołębiewo site 47 as a trigger of discussion on long-distance exchange among Early Mesolithic communities of Central Poland and Northern Europe
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Directed pulse dynamics
PublikacjaIntroducing a projection method into a one-dimensional model of a pulse propagation in isotropic media, we derive and investigate a system of equation describing dynamics ultrashort pulses of opposite directions ofpropagation and ones with interaction of directed pulses with different polarization.
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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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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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Editorial: Knowledge management and ontologies. Part 1
PublikacjaPrzedstawiono najnowsze kierunki badań w zakresie obszaru zarządzania wiedzą i ontologicznej reprezentacji wiedzy.
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Risk factors for chronic kidney disease do not influence the serum levels of asymmetric dimethylarginine in HIV-1-infected patients without significant renal disease
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Molecular Docking-Based Study of Vasopressin Analogues Modified at Positions 2 and 3 with N-Methylphenylalanine: Influence on Receptor-Bound Conformations and Interactions with Vasopressin and Oxytocin Receptors
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Advances and Challenges in Diagnostics of Toxoplasmosis in HIV-Infected Patients
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Solid phase synthesis of conjugates of tuftsin analogues with 1-nitro-acridine derivatives
PublikacjaZsyntetyzowano na fazie stałej koniugaty 1-nitro-akrydyny z pochodnymi tuftsyny modyfikowanymi na grupie epsilon-aminowej lizyny prostymi aminokwasami, np. alaniną, valiną, beta-alaniną. Końcowe produkty były charakteryzowane za pomocą MS, NMR, analizy elementarnej i przekazane do badań ich aktywności przeciwnowotworowej.
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Multiple-channel frequency-adaptive active vibration control using SONIC
PublikacjaSONIC (self-optimizing narrowband interference canceller) is an acronym of a new approach to rejection of sinusoidal disturbances acting at the output of a discretetime stable linear plant with unknown and possibly timevarying dynamics. The paper presents two frequency-adaptive extensions of the multivariate SONIC algorithm. The efficacy of the proposed solutions is tested using our laboratory-scale active vibration control plant.
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1/f noise as a diagnostic tool for non-destructive testing of silicon solar cells
PublikacjaPrzeprowadzono badania eksperymentalne charakterystyk statycznych i szumowych krzemowych ogniw słonecznych. Wyniki wykazują możliwość wykorzystania szumu 1/f jako narzędzia diagnostycznego w testach nieniszczacych tych przyrzadów.
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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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Sensorless predictive control of three-phase parallel active filter
PublikacjaThe paper presents the control system of parallel active power filter (APF) with predictive reference current calculation and model based predictive current control. The novel estimator and predictor of grid emf is proposed for AC voltage sensorless operation of APF, regardless of distortion of this voltage. Proposed control system provides control of APF current with high precision and dynamics limited only by filter circuit parameters....
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Carboxylic acids as efficient corrosion inhibitors of aluminium alloys in alkaline media
PublikacjaThe efficiency of AA5754 aluminium alloy corrosion inhibition achieved with maleic, malic, succinic, tartaric, citric, tricarballylic acids and serine in alkaline environment (pH 11) was examined. Selected corrosion inhibitors are characterized by different numbers and distribution of carbonyl and hydroxyl groups within their molecules. We have proposed and verified a novel approach for determining the adsorption isotherms based...
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Inter-rater reliability of the Brief Psychiatric Rating Scale and the Groningen Social Disabilities Schedule in a European multi-site randomized controlled trial on the effectiveness of acute psychiatric day hospitals
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Differing responses of the estuarine bivalve Limecola balthica to lowered water pH caused by potential CO2 leaks from a sub-seabed storage site in the Baltic Sea: An experimental study
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Modification of Ruddlesden-Popper-type Nd2-xNi0.75Cu0.2M0.05O4±δ by the Nd-site cationic deficiency and doping with Sc, Ga or In: Crystal structure, oxygen content, transport properties and oxygen permeability
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Screening of potential inhibitors for COVID-19 main protease from phytoconstituents of Tectona grandis Linn: application of molecular modeling studies
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Gluten-Free Bread with Cricket Powder—Mechanical Properties and Molecular Water Dynamics in Dough and Ready Product
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
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Molecular dynamics study of a gelsolin-derived peptide binding to a lipid bilayer containing phosphatidylinositol 4,5-bisphosphate
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Multiple β-sheet molecular dynamics of amyloid formation from two ABl-SH3 domain peptides
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Editorial: smart modeling support for managing complexities and dynamics of knowledge-based systems-part 1
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Risk assessment of biocides in roof paint. Part 1
PublikacjaSzereg pokryć dachowych, jak farby dachowe, zawiera w swoim składzie biocydy. Dotychczas nie wiadomo do jakiego stopnia biocydy wymywane są z farb dachowych, a ponadto jakie ich stężenie może występować w systemach zbierających wodę deszczową. Zbadano podatność na wymywanie biocydów z różnych niemieckich farb dachowych oraz oszacowano ich stężenie w zebranej wodzie deszczowej
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Functionalized Peptide Fibrils as a Scaffold for Active Substances in Wound Healing
PublikacjaTechnological developments in the field of biologically active peptide applications in medicine have increased the need for new methods for peptide delivery. The disadvantage of peptides as drugs is their low biological stability. Recently, great attention has been paid to self-assembling peptides that can form fibrils. Such a formulation makes bioactive peptides more resistant to enzymatic degradation and druggable. Peptide fibrils...
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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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DNA modification by 1-nitroacridine derivatives. Comparison of 32P-Postlabeling and restriction enzyme analysis method for the detection of DNA adducts formed by 1-nitroacridines C-1748 and C-857
Publikacja4-podstawione 1-nitroakrydyny reprezentują nową grupę pochodnych akrydyny, zsyntetyzowanych na Politechnice Gdańskiej. Metoda 32P-postlabellingu wykazała, że pochodne C-1748 i C-857 tworzą od 4-6 adduktów DNA w systemie komórkowym i bezkomórkowym o innym rozkładzie plam chromatograficznych, jednakże niezależnym od zastosowanego systemu aktywacyjnego. Metoda enzymatycznej analizy restrykcyjnej pozwoliła natomiast śledzić kinetykę...