Filters
total: 3158
filtered: 2720
-
Catalog
Chosen catalog filters
displaying 1000 best results Help
Search results for: MOLECULAR SWITCHES
-
Lipopolysaccharides: regulated biosynthesis and structural diversity
PublicationThe cell envelope of Gram-negative bacteria contains two distinct membranes, an inner (IM) and an outer (OM) membrane, separated by the periplasm, a hydrophilic compartment that includes a thin layer of peptidoglycan. The most distinguishing feature of such bacteria is the presence of an asymmetric OM with phospholipids located in the inner leaflet and lipopolysaccharides (LPSs) facing the outer leaflet. The maintenance of this...
-
Interaction of 4-nitrothiophenol with low energy electrons: Implications for plasmon mediated reactions
PublicationThe reduction of 4-nitrothiophenol (NTP) to 4-4′-dimercaptoazobenzene (DMAB) on laser illuminated noble metal nanoparticles is one of the most widely studied plasmon mediated reactions. The reaction is most likely triggered by a transfer of low energy electrons from the nanoparticle to the adsorbed molecules. Besides the formation of DMAB, dissociative side reactions of NTP have also been observed. Here, we present a crossed electron-molecular...
-
Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes
PublicationGlycosaminoglycans are a wide class of biopolymers showing great lubricating properties due to their structure and high affinity to water. Two of them, hyaluronic acid and chondroitin sulfate, play an important role in articular cartilage lubrication. In this work, we present results of the all-atom molecular dynamics simulations of both molecules placed in water-based solution. To mimic changes of the physiological conditions,...
-
Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
-
Cooperativity of Halogen- and Chalcogen-Bonding Interactions in the Self-Assembly of 4‑Iodoethynyl- and 4,7-Bis(iodoethynyl)benzo-2,1,3-chalcogenadiazoles: Crystal Structures, Hirshfeld Surface Analyses, and Crystal Lattice Energy Calculations
PublicationSeveral new 4-iodoethynyl- and 4,7-bis- (iodoethynyl)benzo-2,1,3-chalcogenadiazoles were prepared, and a comprehensive analysis of the most prominent secondary bonding interactions responsible for the crystal self-assembly was performed using X-ray diffraction. The presence of both the iodoethynyl and chalcogenadiazole moieties allows an evaluation of the preference of these molecules to aggregate through either chalcogen- or halogen-bonding...
-
The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublicationThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
-
Dissociation of furan-2-carboxylic acid by low energy electrons
PublicationElectron attachment to molecular target can lead to a variety of negative fragment ions. We experi- mentally probe the main dissociative electron attachment channels in furan-2-carboxylic acid (C3H3O2 − COOH) - a molecular target composed of two important structural units: a furan ring and a carboxylic group. In our studies we utilise nearly mono-energetic electrons at electron energies from 0 eV up to 15 eV. Our detection setup...
-
Toward mechanosynthesis of diamondoid structures: vii. simple strategy of building atomically perfect spm tip through attachment of c60 molecule to commercial silicon tip by controlled hydrogen atom desorption from tip asperity si(111) silicon surface
PublicationZaproponowano strategię unieruchomienia cząsteczki c60 na ostrzu chandlowego czujnika spm zbudowanego z krzemu. strategia składa się z czterech prostych etapów i prowadzi do ostrza spm o atomowo zdefiniowanej budowie. modelowanie właściwości ostrza sugeruje, że mogło by ono mieć zastosowanie w mechanosyntezie.
-
ZAPEWNIENIE SYNCHORNIZACJI CZASU PRZY CZĘŚCIOWYM WSPARCIU SIECI
PublicationCelem badań zaprezentowanych w artykule było sprawdzenie czy możliwe jest zapewnienie dużej dokładności synchronizacji czasu przy częściowym wsparciu sieci w oparciu o model HRM-1 składający się z 12 szeregowo podłączonych urządzeń sieciowych wraz z wygenerowanym ruchem sieciowym. Badania wykazały, że dla obecnie stosowanych technologii mobilnych takich jak LTE TDD możliwe jest zapewnienie odpowiedniej jakości synchronizacji czasu....
-
Spectroscopic and photophysical properties of ZNTPP in a room temperature ionic liquid
PublicationThe steady-state absorption and emission spectra and the time-resolved Soret- and Q-band excited fluorescence profiles of the model metalloporphyrin, ZnTPP, have been measured in a highly purified sample of the common room temperature ionic liquid, [bmim][PF(6)]. S(2)-S(0) emission resulting from Soret-band excitation behaves in a manner completely consistent with that of molecular solvents of the same polarizability. The ionic...
-
Dynamic mechanical properties and flexing fatigue resistance of tire sidewall rubber as function of waste tire rubber reclaiming degree
PublicationA stepwise downsizing method of gel particles in reclaimed rubber to a micro-nano scale and its excellent dynamic performance in tire sidewall were introduced by this work. The results showed that the size of gel particles decreased from several micrometers to micro-nanometers with the increase of reclaiming degree, accompanied by reduced molecular weight and widened molecular weight distribution of sol fraction. The addition of...
-
Polymer Modified Bitumen
PublicationIn this paper we present the benefits of using polymers as an asphalt modifiers, especially the low molecular weight reactive compounds, which are capable of forming an polymer network with bitumen "in situ" in the process of its modification.
-
Możliwości satelitarnej oceny położenia geometrycznego tramwajowych węzłów rozjazdowych
PublicationW referacie skupiono się na kwestii oceny złożonych układów geometrycznych linii tramwajowych, w rejonach krańcówek, ze szczególnym uwzględnieniem węzłów rozjazdowych. Przedstawiono wyniki ciągłych pomiarów satelitarnych przeprowadzonych w eksploatowanym torze. Omówiono metodykę opracowywania wyników, uwzględniającą specyfikę projektowania rozjazdów tramwajowych. Stwierdzono poprawność geometrycznego ukształtowania badanych układów,...
-
The influence of reactions conditions on aggregation of dyes used in biochemistry
PublicationSelf-association of dyes and related substances is a very important phenomenon in many fields of applied chemistry. It is also fundamental model reaction of many kinds of molecular interactions such as the micelle formation of amphiphilic substances and the binding of small organic molecules to macromolecules. In spite of many studies concerning the dimerization equilibria of dyes and related substances, the mechanism seems not...
-
Communication: Inside the water wheel: Intrinsic differences between hydrated tetraphenylphosphonium and tetraphenylborate ions
PublicationTetraphenylphosphonium tetraphenylborate (TPTB) is a common reference electrolyte in physical chemistry of solutions allowing for a convenient partitioning of thermodynamic properties into single-ion contributions. Here, we compute on the basis of ab initio molecular dynamics simulations the infrared (IR) spectra for hydrated constituent ions of the TPTB assumption. Using spectral decomposition techniques, we extract important...
-
The Interaction of Heptakis (2,6-di-O-Methyl)-β-Cyclodextrin with Mianserin Hydrochloride and Its Influence on the Drug Toxicity
PublicationOne tetracyclic antidepressant, mianserin hydrochloride (MIA), has quite significant side effects on a patients’ health. Cyclodextrins, which are most commonly used to reduce the undesirable features of contained drugs within their hydrophobic interior, also have the potential to alter the toxic behavior of the drug. The present paper contains investigations and the characteristics of interaction mechanisms for MIA and the heptakis...
-
Predicting Value of Binding Constants of Organic Ligands to Beta-Cyclodextrin: Application of MARSplines and Descriptors Encoded in SMILES String
PublicationThe quantitative structure–activity relationship (QSPR) model was formulated to quantify values of the binding constant (lnK) of a series of ligands to beta–cyclodextrin (β-CD). For this purpose, the multivariate adaptive regression splines (MARSplines) methodology was adopted with molecular descriptors derived from the simplified molecular input line entry specification (SMILES) strings. This approach allows discovery of regression...
-
Effect of Ion and Binding Site on the Conformation of Chosen Glycosaminoglycans at the Albumin Surface
PublicationAlbumin is one of the major components of synovial fluid. Due to its negative surface charge, it plays an essential role in many physiological processes, including the ability to form molecular complexes. In addition, glycosaminoglycans such as hyaluronic acid and chondroitin sulfate are crucial components of synovial fluid involved in the boundary lubrication regime. This study presents the influence of Na+, Mg2+ and Ca2+ ions...
-
An optimal designed experiment for the alkaline hydrolysis of feather keratin
PublicationFeathers, burdensome waste from the poultry industry, can be a cheap source of keratin, a protein with excellent physico- chemical, biological, and mechanical properties. Acid and alkaline hydrolyses are usually adopted for isolation of keratin from its natural resources. This study aimed at assessing the statistically significant effect of input variables in the alkaline hydrolysis of keratin from chicken feathers on the process...
-
Homoisocitrate dehydrogenase from Candida albicans: properties, inhibition, and targeting by an antifungal pro-drug
PublicationThe LYS12 gene from Candida albicans, coding for homoisocitrate dehydrogenase was cloned and expressed as a His-tagged protein in Escherichia coli. The purified gene product catalyzes the Mg2+- and K+-dependent oxidative decarboxylation of homoisocitrate to alpha-ketoadipate. The recombinant enzyme demonstrates strict specificity for homoisocitrate. SDS-PAGE of CaHIcDH revealed its molecular mass of 42.6±1 kDa, while in size-exclusion...
-
Software Agents for Computer Network Security
PublicationThe chapter presents applications of multi-agent technology for design and implementation of agent-based systems intended to cooperatively solve several critical tasks in the area of computer network security. These systems are Agent-based Generator of Computer Attacks (AGCA), Multi-agent Intrusion Detection and Protection System (MIDPS), Agent-based Environment for Simulation of DDoS Attacks and Defense (AESAD) and Mobile Agent...
-
If Gravity is Geometry, is Dark Energy just Arithmetic?
PublicationArithmetic operations (addition, subtraction, multiplication, division), as well as the calculus they imply, are non-unique. The examples of four-dimensional spaces, R^4 and (−L/2,L/2)^4, are considered where different types of arithmetic and calculus coexist simultaneously. In all the examples there exists a non-Diophantine arithmetic that makes the space globally Minkowskian, and thus the laws of physics are formulated in terms...
-
Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
-
Synthetic Principles Determining Local Organization of Copolyesters Prepared from Lactones and Macrolactones
PublicationA highly effective and facile technique for catalytic ring-opening copolymerization (cROP) of lactones viz. ε- caprolactone and ε-decalactone with ω-pentadecalactone is being described. The reactions were mediated by Zn- and Cabased tridentate Schiff base complexes and benzyl alcohol as initiator. The catalysts were successfully employed for the preparation of numerous block and random copolymers. To unravel the composition of...
-
Dual polarization antennas for UHF RFID readers
PublicationThis paper presents various concepts of switching polarization in patch antenna dedicated for UHF RFID readers. Proposed designs allow for switching between linear and circular polarization. The first design does not require electronic switching as the polarization can be changed by choosing one of two available feeding terminals. Two remaining designs use PIN diode or FET SPDT switch.
-
The carbohydrate glycosylphosphatidylinositol anchor chain under mechanical stress
PublicationCarbohydrates have quite complicated micro heterogenic structure which may undergo different structural transitions. Due to their extreme flexibility it is very difficult to investigate such structural changes experimentally. In these studies we want to predict what structural and conformational changes are possible in the carbohydrate
-
Understanding the formation of metastable furan dication in collisions with ions
PublicationThis work relies on complementary theoretical and experimental studies of the processes induced by ion-furan collisions. Results of the Molecular Dynamics simulations and exploration of the energy profiles combined with coincidence mass spectrometry provide complete picture of the fragmentation of furan dication.
-
Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublicationThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
-
Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublicationG-quadruplexes (G4) are secondary structures formed by guanine-rich nucleic acid sequences and shown to exist in living cells where they participate in regulation of gene expression and chromosome maintenance. G-quadruplexes with solvent-exposed guanine tetrads show the tendency to associate together through cofacial stacking, which may be important for packaging of G4-forming sequences and allows for the design of higher-order...
-
Linear and branched polyester resins based on dimethyl-2,5-furandicarboxylate for coating applications
PublicationIn this study, novel bio-based hydroxyl-functional (co)polyesters from dimethyl-2, 5-furandicarboxylate (DMF), 2,3-butanediol, and a variety of comonomers viz. glycerol, pentaerythritol or trimethylolpropane are prepared using a solvent-free, bulk polycondensation technique. Extensive molecular and thermal characterization was performed to elucidate the properties of these materials. The materials showed suitable properties for solvent-borne...
-
Modern trends in solid phase extraction: New sorbent media
PublicationBased on the recently published literature, this review provides an update of the most important features and application of formats and devices employed in solid phase extraction (SPE). Special attention was paid on new trapping media proposed in SPE prior the chromatography analysis, based on the use of nanostructured materials, including carbon nanomaterials, electrospun nanofibers, dendrimes and magnetic nanoparticles, molecular...
-
Drop-coating deposition surface-enhanced Raman spectroscopy on silver substrates for biofluid analysis
PublicationUtilization of surface-enhanced Raman spectroscopy as a measurement technique is of particular interest in biodetection due to its superb chemical specificity and high sensitivity. The use of SERS substrates further improve this method by massive enhancement of the molecule Raman spectrum, permitting very low levels of detection. Therefore it is important to seek for new ways to develop reliable substrates, which are quickly and...
-
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublicationWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
-
Synthesis of green benzamide-decorated UiO-66-NH2 for biomedical applications
PublicationMetal-organic frameworks (MOFs) biocompatible systems can host enzymes/bacteria/viruses. Herein we synthesized a series of fatty acid amide hydrolase (FAAH)-decorated UiO-66-NH2 based on Citrus tangerine leaf extract for drug delivery and biosensor applications. Five chemically manipulated FAAH-like benzamides were localized on the UiO-66-NH2 surface with physical interactions. Comprehensive cellular and molecular analyses were...
-
Niebezpieczeństwo ukryte w żywności-aminy biogenne. Cz. II. Metody oznaczania i wyzwania.
PublicationZe względu na aktywność biologiczną amin biogennych ich oznaczanie zarówno jakościowe, jak i ilościowe w żywności ma istotne znaczenie w celu zapewnienia ochrony zdrowia i życia ludzkiego. Obecnie do monitoringu amin biogennych w żywności najczęściej wykorzystuje się: wysokosprawną chromatografię cieczową (HPLC), chromatografię cienkowarstwową (TLC) oraz absorpcyjną spektrofotometrię cząsteczkową. Są to jednak techniki czasochłonne,...
-
Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
-
A New Approach to the PWM Modulation for the Multiphase Matrix Converters Supplying Loads with Open-End Winding.
PublicationThis article presents three variants of the Pulse Width Modulation (PWM) for the Double Square Multiphase type Conventional Matrix Converters (DSM-CMC) supplying loads with the open-end winding. The first variant of PWM offers the ability to obtain zero value of the common-mode voltage at the load's terminals and applies only six switches within the modulation period. The second proposal archives for less Total Harmonic Distortion...
-
Shape Memory Alloy-Based Fluidically Reconfigurable Metasurfaced Beam Steering Antenna
PublicationA low-cost actuator-based fluidically programmable metasurface (FPMS) antenna is proposed to solve the slow tuning speed problem of the manually fluidic based reconfigurable antennas. The FPMS-based antenna is probe-fed and comprises a 4 × 4 square ring metasurface as a superstrate. Moreover, two shape memory alloy (SMA)-based electrically-controlled actuators are employed in the design for controlling the position of the 3D-printed...
-
The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
-
The hydrogen bond network structure within the hydration shell around simple osmolytes: Urea, tetramethylurea, and trimethylamine-N-oxide, investigated using both a fixed charge and a polarizable water model
PublicationDespite numerous experimental and computer simulation studies, a controversy still exists regarding the effect of osmolytes on the structure of surrounding water. There is a question, to what extent some of the contradictory results may arise from differences in potential models used to simulate the system or parameters employed to describe physical properties of the mixture and interpretation of the results. Bearing this in mind,...
-
Acoustic streaming caused by some types of aperiodic sound. Buildup of acoustic streaming
PublicationThe analysis of streaming caused by aperiodic sound of different types (switched on at transducer sound or sound determined by initial conditions) is undertaken. The analysis bases on analytical governing equation for streaming Eulerian velocity, which is a result of decomposition of the hydrodynamic equations into acoustic and non-acoustic parts. Its driving force (of acoustic nature) represents a sum of two terms; one is the...
-
The realization of ASON/GMPLS control plane
PublicationASON (Automatic Switched Optical Network) is a concept of optical network recommended in G.8080/Y.1304 by ITU-T. Control Plane of this network could be based on GMPLS (Generalized Multi-Protocol Label Switching) protocols like RSVP-TE, OSPF-TE, LMP. This solution is named ASON/GMPLS. In this chapter we present the control plane problems and proposes ASON/GMPLS network realization that are tested on testbed consists of three and...
-
Simulation model for evaluation of packet sequence changed order of stream in DiffServ network
PublicationCurrent packet networks use a large variety of mechanisms which should support QoS (Quality of Service). One of those mechanisms is routing (calculating connection paths for incoming service requests). The most effective mechanism in QoS context is dynamic routing, which is based on the current network state described by the offered traffic matrix and link states. After switching between calculated available paths, connection...
-
Call Control Evaluation in ASON/GMPLS Architecture
PublicationThe Automatically Switched Optical Network (ASON) utilizing Generalized Multi–Protocol Label Switching (GMPLS) protocols named as ASON/GMPLS is one of the propositions of Next Generation Network. The basic assumption of ASON control plane is a separation of call control from connection control. The control plane is divided into call control and connection control components. Presented work regards the problem of call control evaluation...
-
Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
PublicationUsing computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250−298 K. By analyzing both the local ordering of the molecules of water in the solvation layers and the structure of hydrogen bond network, it is shown that in the solvation layer of hydrophobic molecules, ordered...
-
Organic solvents aggregating and shaping structural folding of protein, a case study of the protease enzyme
PublicationLow solubility of reactants or products in aqueous solutions can result in the enzymatic catalytic reactions that can occur in non-aqueous solutions. In current study we investigated aqueous solutions containing different organic solvents / deep eutectic solvents (DESs) that can influence the protease enzyme's activity, structural, and thermal stabilities. Retroviral aspartic protease enzyme is responsible for the cleavage of the...
-
Chiral Pyrazolo[4,3-e][1,2,4]triazine Sulfonamides—Their Biological Activity, Lipophilicity, Protein Affinity, and Metabolic Transformations
PublicationReferring 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...
-
Searching for Solvents with an Increased Carbon Dioxide Solubility Using Multivariate Statistics
PublicationIonic liquids (ILs) are used in various fields of chemistry. One of them is CO2 capture, a process that is quite well described. The solubility of CO2 in ILs can be used as a model to investigate gas absorption processes. The aim is to find the relationships between the solubility of CO2 and other variables—physicochemical properties and parameters related to greenness. In this study, 12 variables are used to describe a dataset...
-
Bile salts in digestion and transport of lipids
PublicationBecause of their unusual chemical structure, bile salts (BS) play a fundamental role in intestinal lipid digestion and transport. BS have a planar arrangement of hydrophobic and hydrophilic moieties, which enables the BS molecules to form peculiar self-assembled structures in aqueous solutions. This molecular arrangement also has an influence on specific interactions of BS with lipid molecules and other compounds of ingested food...
-
Progress in targeting tumor cells by using drug-magnetic nanoparticles conjugate.
PublicationTo limit the cytotoxicity of anticancer drugs against healthy cells, an appropriate carrier should be synthesized to deliver the drug to the tumor tissue only. A good solution is to anchor a magnetic nanoparticle to the molecule of the drug and to use a properly directed external magnetic field. We have shown that the improved by us synthesis of the conjugate of doxorubicin with iron-oxide magnetic nanoparticles allows a substantial...