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Search results for: molecular dynamics simulation
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Room‐Temperature Multiferroicity and Magnetization Dynamics in Fe/BTO/LSMO Tunnel Junction
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The ice phenomena dynamics of small anthropogenic water bodies in the Silesian Upland, Poland
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Femtosecond studies of the excited-state dynamics of ester-alkyloxy substituted zinc phthalocyanines
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Dynamics of Changes in the Surface Area of Water Bodies in Subsidence Basins in Mining Areas
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Extended internal geometry description in modelling of dynamics of fluid-filled permeable media
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Some remarks about numerical stability in nonlinear dynamics on the basic of truss structures.
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Dynamics based on six-field theory of shells in the context of energy-conserving scheme
PublicationPraca dotyczy zaproponowanego algorytmu zachowującego energię w całkowaniu równań ruchu powłok sprężystych sformułowanych w ramach teorii sześcioparametrowej. Zawiera podstawowe założenia konieczne do formułowania schematów i podstawowe testy numeryczne. Aproksymacja przestrzenna zagadnienia oparta jest o Metodę Elementów Skończonych zaś aproksymacja w czasie wykorzystuje regułę punktu środkowego. Przykłady analizy dynamicznej...
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ON DYNAMICS OF ELASTIC NETWORKS WITH RIGID JUNCTIONS WITHIN NONLINEAR MICRO-POLAR ELASTICITY
PublicationWithin the nonlinear micropolar elasticity we discuss effective dynamic (kinetic) properties of elastic networks with rigid joints. The model of a hyperelastic micropolar continuum is based on two constitutive relations, i.e., static and kinetic ones. They introduce a strain energy density and a kinetic energy density, respectively. Here we consider a three-dimensional elastic network made of three families of elastic fibers connected...
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Experimental Study on Dynamics of Wooden House Wall Panels with Different Thermal Isolation
PublicationWood frame buildings are very popular in regions that are exposed to different dynamic excitations including earthquakes. Therefore, their seismic resistance is really important in order to prevent structural damages and human losses. The aim of the present paper is to show the results of experimental tests focused on the dynamic response of wall panels of a wooden frame building with thermal isolation made of mineral wool and...
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Electrochemical, theoretical and surface physicochemical studies of the alkaline copper corrosion inhibition by newly synthesized molecular complexes of benzenediamine and tetraamine with π acceptor
PublicationTwo charge transfer complexes, namely [(BDAH)+(PA−)] CT1 [(BTAH)2+(PA−)2] and CT2 (BDAH = 1,2-benzenediamine, BTAH = 1,2,4,5-benzenetetramine, and PA− = 2,4,6-trinitrophenolate), were synthesized and fully characterized using various spectroscopic techniques. CT1 and CT2 were tested as inhibitors to effectively control the uniform and anodic corrosion processes of copper in an alkaline electrolyte (1.0 M KOH) using various electrochemical...
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Molecular and structural basis of inner core lipopolysaccharide alterations in Escherichia coli: incorporation of glucuronic acid and phosphoethanolamine in the heptose region.
PublicationIt is well established that lipopolysaccharide (LPS) often carries nonstoichiometric substitutions in lipid A and in the inner core. In this work, the molecular basis of inner core alterations and their physiological significance are addressed. A new inner core modification of LPS is described, which arises due to the addition of glucuronic acid on the third heptose with a concomitant loss of phosphate on the second heptose. This...
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The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification
PublicationDeveloping of theoretical tools can be very helpful for supporting new pollutant detection. Nowadays, a combination of mass spectrometry and chromatographic techniques are the most basic environmental monitoring methods. In this paper, two organochlorine compound mass spectra classification systems were proposed. The classification models were developed within the framework of artificial neural networks (ANNs) and fast 1D and...
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Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
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Efficient Surrogate Modeling and Design Optimization of Compact Integrated On-Chip Inductors Based on Multi-Fidelity EM Simulation Models
PublicationHigh-performance and small-size on-chip inductors play a critical role in contemporary radio-frequency integrated circuits. This work presents a reliable surrogate modeling technique combining low-fidelity EM simulation models, response surface approximations based on kriging interpolation, and space mapping technology. The reported method is useful for the development of broadband and highly accurate data-driven models of integrated...
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Molecular self-assembly and optical activity of chiral thionooxalamic acid esters
PublicationZsyntezowano kilka optycznie czynnych estrów dietylowych kwasu bis(tiooksamowego). Związki te, z powodu ich zdolności do tworzenia ze sobą komplementarnych cyklicznych wiązań wodorowych, są potencjalnie użytecznym materiałem budulcowym większych układów supramolekularnych. Odpowiednie układy modelowe otrzymano z optycznie czynnych 1,2-diamin, które poddano acylowaniu chlorooksooctanem etylu, a następnie otrzymane półprodukty tionowano...
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Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
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Molecular and structural characteristics of cod gelatin films modifiedwith EDC and TGase
PublicationCod gelatin films before and after cross-linking of gelatin with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) or transglutaminase (TGase) have been characterized by FT-IR spectroscopy and DSC analysis. For comparison, a film prepared from unmodified pig gelatin has been also analysed. The difference spectra showed that cod gelatin during the film formation involved first of all water-to-amide hydrogen bonds, and the film...
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Analysis of molecular structure of starch citrate obtained by a well-stablished method
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Molecular action of isoflavone genistein in the human epithelial cell line HaCaT
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Molecular Diagnostics of Brain Tumours by Measuring the 5-Methylcytosine Level in Their DNA
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A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
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Selected molecular and microfluidic aspects of mammalian oocyte maturation-perspectives: a review
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The immunological, biochemical and molecular bases of canine senescence and carcinogenesis: a review
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Brain/blood distribution described by a combination of partition coefficient and molecular mass
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Multiplatform metabolomics provides insight into the molecular basis of chronic kidney disease
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Separation of zinc from aqueous samples using a molecular imprinting technique
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Molecular differences in mitochondrial DNA genomes of dogs with malignant mammary tumours
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Study of the transport properties of a molecular junction as a function of the distance between the leads
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Molecular epidemiology of chronic hepatitis B virus infection in northern Poland
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Molecular Profiling for Predictors of Radiosensitivity in Patients with Breast or Head-and-Neck Cancer
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The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
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Molecular features of thymidine analogues governing the activity of human thymidine kinase
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Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
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On the possibility of molecular recognition of taste substances studied by Gabor analysis of oscillations
PublicationBadano wpływ substancji odpowiedzialnych za wrażenia smakowe należące do czterech klas smaku (słodki, słony, gorzki i kwaśny) na charakterystyki oscylacyjne w nitrometanowym oscylatorze zawierającym kationowy surfaktant: chlorek benzylodimetylotetradecyloamoniowy. Zapropnowano nowe podejście oparte o transformację Gabora za pomocą której otrzymano widma mocy dla posczególnych układów. Wykazano, że dwuwymiarowa forma tych widm może...
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Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publication(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
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Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
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Phase I and phase II metabolism simulation of antitumor-active 2-hydroxyacridinone with electrochemistry coupled on-line with mass spectrometry.
PublicationHere, we report the metabolic profile and the results of associated metabolic studies of 2-hydroxyacridinone (2-OH-AC), the reference compound for antitumor-active imidazo- and triazoloacridinones. Electrochemistry coupled with mass spectrometry was applied to simulate the general oxidative metabolism of 2-OH-AC for the first time. The reactivity of 2-OH-AC products to biomolecules was also examined. The usefulness of the electrochemistry...
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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublicationOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Fast EM-Driven Nature-Inspired Optimization of Antenna Input Characteristics Using Response Features and Variable-Resolution Simulation Models
PublicationUtilization of optimization technique is a must in the design of contemporary antenna systems. Often, global search methods are necessary, which are associated with high computational costs when conducted at the level of full-wave electromagnetic (EM) models. In this study, we introduce an innovative method for globally optimizing reflection responses of multi-band antennas. Our approach uses surrogates constructed based on response...
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Molecular Characterization of a DNA Polymerase from Thermus thermophilus MAT72 Phage vB_Tt72: A Novel Type-A Family Enzyme with Strong Proofreading Activity
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Synergic Effect of Selected Ingredients and Calcium Chloride on the Technological, Molecular and Microbial Usefulness of Eggshells and Their Impact on Sensory Properties in a Food Model System
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Modelling and simulation analysis of process alternatives in the cellular manufacturing of axially symmetric parts
PublicationAnalizowano procesy technologiczne (PT) alternatywnego wytwarzania określonego spektrum przedmiotów (PO) w różnych systemach gniazdowych. Rozpatrzono warianty PT z operacjami zintegrowanej obróbki wiórowej kształtującej i obróbki wykańczającej poprzez nagniatanie, oraz wariantów z różnicowaniem operacji, w których obróbka wykańczająca realizowana jest w oddzielnych operacjach szlifowania. Dla potrzeb gniazdowej dekompozycji systemów...
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Comparison of numerical models of impact force for simulation of earthquake-induced structural pounding
PublicationW artykule przedstawiono porównanie trzech modeli numerycznych służących do symulacji siły zderzenia w czasie kontaktu pomiędzy konstrukcjami budowlanymi podczas trzęsień ziemi. Efektywność każdego z modeli zbadano porównując wyniki analiz numerycznych z wynikami badań eksperymentalnych. Wyniki pracy pokazują, iż nieliniowy model lepkosprężysty najdokładniej symuluje przebieg czasowy siły zderzenia w czasie kontaktu.
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Half-order analytical modelling of ferromagnetic sheet. Validation with finite elements simulation
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Influence of a Radio Frequency on RF Fingerprinting Accuracy Based on Ray Tracing Simulation
PublicationIn this paper the influence of a radio signal frequency on performance of Indoor Positioning System based on fingerprinting has been examined using ray-tracing simulations. It has been simulated how spatial distribution of an RF signal strength change with the signal’s frequency. The results were used to show its’ impact on the behavior of localization algorithms that are employing RSS measurements to determine node’s position...
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Advanced coating of interior of tanks for rising environmental safety - numerical simulation of grounding
PublicationZwiększanie bezpieczeństwa środowiska naturalnego podczas transportu materiałów ropopochodnych stale stanowi ważny i aktualny problem badawczy. W pracy prezentowane są wyniki badań innowacyjnych powłok ochronnych zmniejszających ryzyko rozlewu olejowego podczas kolizji środków transportu - w szczególności statków. Prace badawcze prowadzone były w ramach programu Eureka E!3614 CORET.
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Simulation Tests of Working Press Loads under Pre-tensioned Body Conditions
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Efficient Multi-Objective Simulation-Driven Antenna Design Using Co-Kriging
PublicationA methodology for fast multi-objective antenna optimization is presented. Our approach is based on response surface approximation (RSA) modeling and variable-fidelity electromagnetic (EM) simulations. In the design process, a computationally cheap RSA surrogate model constructed from sampled coarse-discretization EM antenna simulations is optimized using a multi-objective evolutionary algorithm. The initially determined Pareto...
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Structure and computationally-efficient simulation-driven design of compact UWB monopole antenna
PublicationIn this letter, a structure of a small ultra-wideband (UWB) monopole antenna, its design optimization procedure as well as experimental validation are presented. According to our approach, antenna compactness is achieved by means of a meander line for current path enlargement as well as the two parameterized slits providing additional degrees of freedom that help to ensure good impedance matching. For the sake of reliability, the...
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Application of the Boundary Element Method for the Simulation of Two-dimensional Viscous Incompressible Flow
PublicationThe paper presents the application of an indirect variant of the boundary element method (BEM) to solve the two-dimensional steady flow of a Stokes liquid. In the BEM, a system of differential equations is transformed into integral equations. Thi smakes it possible to limit discretization to the border of the solution. Numerical discretization of the computational domain was performed with linear boundary elements, for which a...