Search
Filters
total: 4380
displaying 1000 best results Help
Search results for: molecular dynamics simulations
-
Team dynamics in emergency surgery teams: results from a first international survey
Publication -
Fast dynamics in the optical storage with Langmuira-Blodgett films of a diazocrown ether molecule
PublicationMolekuły z resztą azobenzenu badano z punktu widzenia licznych aplikacji wykorzystujących cykle fotoizomeryzacji trans-cis-trans, wiodących do uporządkowania cząsteczek, a nawet do transportu masy w mikroskali. Ważnym ograniczeniem dla tych materiałów jest powolna dynamika procesu porządkowania, wymagającego molekularnych przekształceń. W tej pracy informujemy o filmach Langmuira-Blodgett (LB) pochodnej eteru azokoronowego (29-membered...
-
Dynamics of Changes in the Surface Area of Water Bodies in Subsidence Basins in Mining Areas
Publication -
Extended internal geometry description in modelling of dynamics of fluid-filled permeable media
Publication -
Assessment of flexural beam behaviour theories used for dynamics and wave propagation problems
PublicationW pracy przedstawiono i porównano teorie belek zginanych począwszych od teorii elementarnych, aż do teorii wyższych rzędów. Przedstawiono krzywe dyspersi dla poszczególnych teorii i na ich podstawione oszacowano zakres stosowalności danej teorii.
-
The dynamics of the total outputs of Japanese information and communication technology sectors: A further study
PublicationThe purpose of this study is to continue the previous studies which discussed the impacts of the changes of final demands on the total outputs of the Information and Communication Technology (ICT) sectors of the specific country. More specifically, this study aims to conduct a deeper analysis regarding these impacts. This study focuses on the case of Japan. This study employs a demand-pull Input-Output (IO) quantity model, one...
-
Systems, environments, and soliton rate equations: A non-Kolmogorovian framework for population dynamics
PublicationSoliton rate equations are based on non-Kolmogorovian models of probability and naturally include autocatalytic processes. The formalism is not widely known but has great unexplored potential for applications to systems interacting with environments. Beginning with links of contextuality to non- Kolmogorovity we introduce the general formalism of soliton rate equations and work out explicit examples of subsystems interacting with...
-
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...
-
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...
-
Some remarks about numerical stability in nonlinear dynamics on the basic of truss structures.
Publication.
-
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...
-
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...
-
Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods
Publication -
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...
-
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...
-
Analysis of molecular structure of starch citrate obtained by a well-stablished method
Publication -
Molecular action of isoflavone genistein in the human epithelial cell line HaCaT
Publication -
Brain/blood distribution described by a combination of partition coefficient and molecular mass
Publication -
Multiplatform metabolomics provides insight into the molecular basis of chronic kidney disease
Publication -
Separation of zinc from aqueous samples using a molecular imprinting technique
Publication -
Molecular differences in mitochondrial DNA genomes of dogs with malignant mammary tumours
Publication -
Molecular Profiling for Predictors of Radiosensitivity in Patients with Breast or Head-and-Neck Cancer
Publication -
Study of the transport properties of a molecular junction as a function of the distance between the leads
Publication -
Molecular epidemiology of chronic hepatitis B virus infection in northern Poland
Publication -
Molecular Diagnostics of Brain Tumours by Measuring the 5-Methylcytosine Level in Their DNA
Publication -
Molecular Diffusion Simulation on ARUZ – Massively-parallel FPGA-based Machine
Publication -
A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
Publication -
Molecular features of thymidine analogues governing the activity of human thymidine kinase
Publication -
Selected molecular and microfluidic aspects of mammalian oocyte maturation-perspectives: a review
Publication -
The immunological, biochemical and molecular bases of canine senescence and carcinogenesis: a review
Publication -
The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
Publication -
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...
-
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...
-
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...
-
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...
-
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...
-
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.
-
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...
-
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...
-
Approximate analytical boundary conditions for efficient finite difference frequency domain simulations in cylindrical coordinates
PublicationW artykule zaprezentowano prostą technikę analizy rezonatora otwartego. Algorytm łączy w sobie metodę różnic skończonych i rozwinięć funkcyjnych , umożliwiając implementację warunków brzegowych symulujących otwartą przestrzeń. Metoda testowana była w analizie rezonatorów o różnych wymiarach,a otrzymane wyniki dobrze zgadzały się z rezultatami innych metod.
-
Towards Temperature Dependent Coarse-grained Potential of Side-chain Interactions for Protein Folding Simulations
Publication -
Experimental and numerical simulations of flow and heat transfer in heatexchanger elements using liquid crystal thermography.
PublicationPrzedstawienie koncepcji badań eksperymentalnych i numerycznych oraz ich wyników podczas wymiany ciepła w modelach klasycznych i płytowych wymienników ciepła w warunków przepływów przejściowych i turbulentnych.
-
FEM simulations applied to the failure analysis of RC structure under the influence of municipal sewage pressure
PublicationThe paper discusses a failure mechanism of reinforced concrete (RC) structure with steel cover that failed under the influence of municipal sewage pressure. To explain the reasons of failure, in-situ measurements, laboratory experiments and comprehensive Finite Element Method (FEM) computations were performed. Non-destructive in-situ scanning tests were carried out to determine quantity and cover thickness of embedded reinforcement...
-
Improved-Efficacy EM-Based Antenna Miniaturization by Multi-Fidelity Simulations and Objective Function Adaptation
PublicationThe growing demands for integration of surface mount design (SMD) antennas into miniatur-ized electronic devices have been continuously imposing limitations on the structure dimen-sions. Examples include embedded antennas in applications such as on-board devices, picosatel-lites, 5G communications, or implantable and wearable devices. The demands for size reduction while ensuring a satisfactory level of the electrical and field...
-
Simulations of freshwater lens recharge and salt/freshwater interfaces using the HYDRUS and SWI2 packages for MODFLOW
PublicationThe paper presents an evaluation of the combined use of the HYDRUS and SWI2 packages for MODFLOW as a potential tool for modeling recharge in coastal aquife rs subject to saltwater intrusion. The HYDRUS package for MODFLOW solves numerically the one-dimensional form of the Richards equation describing water flow in variably- saturated media. The code computes groundwater recharge to or...
-
Comparison of Absorbed and Intercepted Fractions of PAR for Individual Trees Based on Radiative Transfer Model Simulations
PublicationThe fraction of absorbed photosynthetically active radiation (fAPAR) is a key parameter for estimating the gross primary production (GPP) of trees. For continuous, dense forest canopies, fAPAR, is often equated with the intercepted fraction, fIPAR. This assumption is not valid for individual trees in urban environments or parkland settings where the canopy is sparse and there are well-defined tree crown boundaries. Here, the distinction...
-
Measurements of glucose content in scattering media with time-of-flight technique: comparison with Monte Carlo simulations.
PublicationZbadano możliwości pomiaru koncentracji glukozy w materiale silnie rozpraszającym światło z wykorzystaniem techniki czasu przelotu. Badania przeprowadzono wykorzystując ''Intralipid'' będącym fantomem tkanki. Stężenie glukozy wynosiło 100, 200, 300, 500, 1000, 2000,4000 lub 8000 mg/dl. Wyniki pomiarów porównano z wynikami uzyskanymi na drodze modelowania matematycznego.
-
FE-simulations of dynamic shear localization in granular bodies using an Arbitrary Lagrangian-Eulerian formulation.
PublicationW artykule przedstawiono wyniki symulacji lokalizacji odkształceń w materiałach granulowanych. Obliczenia wykonano przy zastosowaniu nielokalnego modelu hipoplastycznego dla 2 różnych problemów: sciskania dwuosiowego i przepływu silosowego. W obliczeniach wykorzystano sformułowanie ALE.
-
Molecular Characterization of a DNA Polymerase from Thermus thermophilus MAT72 Phage vB_Tt72: A Novel Type-A Family Enzyme with Strong Proofreading Activity
Publication -
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
Publication