Search results for: molecular dynamics simulations

• MOLECULAR GENETICS AND GENOMICS

  Journals

  ISSN: 1617-4615 , eISSN: 1617-4623

• MOLECULAR CANCER THERAPEUTICS

  Journals

  ISSN: 1535-7163 , eISSN: 1538-8514

• MOLECULAR AND BIOCHEMICAL PARASITOLOGY

  Journals

  ISSN: 0166-6851 , eISSN: 1872-9428

• TRENDS IN MOLECULAR MEDICINE

  Journals

  ISSN: 1471-4914 , eISSN: 1471-499X

• Virulence, antifungal susceptibility and molecular mechanisms of echinocandin resistance among Candida isolates recovered from clinical specimens

  Publication

  • M. Mroczyńska-Szeląg

  - Year 2020

  Fungi of the genus Candida belong to the natural microflora of healthy individuals. However, they can also be a cause of opportunistic infections especially among patients with an impaired immune system. The first line therapy of Candida infections is based on triazoles. However, in recent years there an increase of azole resistant Candida spp., in particular C. glabrata and C. krusei, has been observed. For this reason, echinocandin...

• 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

  Publication

  • J. Tarasiuk
  • J. Mazerski
  • K. Tkaczyk-Gobis
  • E. Borowski

  - Year 2005

  Syntetyczne 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...

• An interval estimator for chlorine monitoring in drinking water distribution systems under uncertain system dynamics, inputs and chlorine concentration measurement errors

  Publication

  • R. Łangowski
  • M. Brdyś

  - International Journal of Applied Mathematics and Computer Science - Year 2017

  The design of an interval observer for estimation of unmeasured state variables with application to drinking water distribution systems is described. In particular, the design process of such an observer is considered for estimation of the water quality described by the concentration of free chlorine. The interval observer is derived to produce the robust interval bounds on the estimated water quality state variables. The stability...

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• AI-powered Customer Relationship Management – GenerativeAI-based CRM – Einstein GPT, Sugar CRM, and MS Dynamics 365

  Publication

  • E. Gołąb-Andrzejak

  - Procedia Computer Science - Year 2024

  Generative artificial intelligence (GenAI) and its implementation in successive business management support systems is a rapidly growing area of theoretical consideration, ongoing research, discourse and application in practice. Recently, the implementation of of GenAI in customer relationship management (CRM) systems has been observed. Accordingly, the aim of this article is to identify areas where GenAI can enhance CRM systems,...

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• Silver and Silver/Sodium Bisphosphonate Salts: Rare Examples of Molecular Solid Solutions and Their Biological Activity as Dual-Action Compounds

  Publication

  • K. Gutmańska
  • M. Bartmański
  • A. Ronowska
  • M. Prześniak-Welenc
  • P. Szweda
  • S. Demkowicz
  • M. Walter
  • T. Klimczuk
  • A. Dołęga

  - CRYSTAL GROWTH & DESIGN - Year 2025

  Bisphosphonates (BPs) are an important treatment for osteoporosis and bone metastases due to their low toxicity, high thermostability, and the ability to inhibit bone resorption. Notably, BPs like alendronate, which contain a primary amine group, exhibit potent antiresorptive and antiangiogenic properties. Recent studies have focused on enhancing the BP properties by incorporating bioactive metals to increase their therapeutic...

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• JOURNAL OF ECONOMIC DYNAMICS & CONTROL

  Journals

  ISSN: 0165-1889 , eISSN: 1879-1743

• Journal of Dynamics and Differential Equations

  Journals

  ISSN: 1040-7294 , eISSN: 1572-9222

• Knowledge-Based Expedited Parameter Tuning of Microwave Passives by Means of Design Requirement Management and Variable-Resolution EM Simulations

  Publication

  • S. Kozieł
  • A. Pietrenko-Dąbrowska
  • A. Raef

  - Scientific Reports - Year 2023

  The importance of numerical optimization techniques has been continually growing in the design of microwave components over the recent years. Although reasonable initial designs can be obtained using circuit theory tools, precise parameter tuning is still necessary to account for effects such as electromagnetic (EM) cross coupling or radiation losses. EM-driven design closure is most often realized using gradient-based procedures,...

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• Nonlinear Dynamics Psychology and Life Sciences

  Journals

  ISSN: 1090-0578 , eISSN: 1573-6652

• International Journal of Spray and Combustion Dynamics

  Journals

  ISSN: 1756-8277 , eISSN: 1756-8285

• Journal of Coupled Systems and Multiscale Dynamics

  Journals

  ISSN: 2330-152X , eISSN: 2330-1538

• Contemporary Islam-Dynamics of Muslim Life

  Journals

  ISSN: 1872-0218 , eISSN: 1872-0226

• FDMP-Fluid Dynamics & Materials Processing

  Journals

  ISSN: 1555-256X , eISSN: 1555-2578

• International Journal of System Dynamics Applications

  Journals

  ISSN: 2160-9772 , eISSN: 2160-9799

• International Journal on Food System Dynamics

  Journals

  ISSN: 1869-6945

• Group Dynamics: Theory, Research, and Practice

  Journals

  ISSN: 1089-2699 , eISSN: 1930-7802

• INTERNATIONAL JOURNAL OF COMPUTATIONAL FLUID DYNAMICS

  Journals

  ISSN: 1061-8562 , eISSN: 1029-0257

• International Journal of Structural Stability and Dynamics

  Journals

  ISSN: 0219-4554 , eISSN: 1793-6764

• <title>Cavity control system model simulations for the TESLA linear accelerator</title>

  Publication

  • T. Czarski
  • K. Pozniak
  • R. Romaniuk
  • S. Simrock
  • R. S. Romaniuk

  - Year 2003

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• Modelling of wave propagation in spatial frame elements - numerical simulations and experimental works

  Publication

  • J. Chróścielewski
  • M. Rucka
  • K. Wilde
  • W. Witkowski

  - Year 2008

  W pracy porównano rozwiązania propagacji fal sprężystych w ośrodku typu belka Timoszenki, uzyskane na drodze eksperymentalnej i numerycznej. Do obliczeń numerycznych wykorzystano wielowęzłowe spektralne elementy skończone klasy C0.Omówiono algorytm całkowania po czasie i sformułowano wnioski dotyczące liczby węzłów na długość fali.

• Growth of polymer brushes by “grafting from” via ATRP – Monte Carlo simulations

  Publication

  • P. Polanowski
  • K. Hałagan
  • J. Pietrasik
  • J. Jeszka
  • K. Matyjaszewski

  - POLYMER - Year 2017

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• Numerical simulations of the influence of injection moulding parameters on mechanical properties of the polyamide composite

  Publication

  • T. Seramak
  • W. Przybylski

  - Year 2006

  Zaprezentowano wyniki symulacji numerycznej wpływu parametrów technologicznych procesu wtryskiwania na wybrane właściwości mechaniczne kompozytu poliamidowego. Symulacje przeprowadzono z wykorzystaniem programu Cadmould-3d.

• Local and long range potentials for heparin‐protein systems for coarse‐grained simulations

  Publication

  • S. Samsonov
  • E. Lubecka
  • K. Bojarski
  • R. Ganzynkowicz
  • A. Liwo

  - BIOPOLYMERS - Year 2019

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• Particulate organic carbon in the southern Baltic Sea: numerical simulations and experimental data

  Publication

  • L. Dzierzbicka-Głowacka
  • K. Kuliński
  • A. Maciejewska
  • J. Jakacki
  • J. Pempkowiak

  - Oceanologia - Year 2010

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• Numerical Simulations of DDT Limits in Hydrogen-Air Mixtures in Obstacle Laden Channel

  Publication

  • W. Rudy
  • A. Teodorczyk

  - ENERGIES - Year 2020

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• Neural simulation pipeline: Enabling container-based simulations on-premise and in public clouds

  Publication

  • K. Chlasta
  • P. Sochaczewski
  • G. Wójcik
  • I. Krejtz

  - Frontiers in Neuroinformatics - Year 2023

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• Discrete Green's function approach to disjoint domain simulations in 3D FDTD method

  Publication

  • T. Stefański

  - ELECTRONICS LETTERS - Year 2013

  A discrete Green’s function (DGF) approach to couple 3D FDTD subdomains is developed. The total-field/scattered-field subdomains are simulated using the explicit FDTD method whilst interaction between them is computed as a convolution of the DGF with equivalent current sources measured over Huygens surfaces. In the developed method, the DGF waveforms are truncated using the Hann’s window. The error varies in the range -65 to -40...

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• Determination of model's fixing boundary conditions for the numerical simulations of the dynamic experimental tests

  Publication

  • Ł. Pyrzowski
  • K. Woznica
  • P. Kłosowski
  • O. Pennetier

  - Year 2011

  Zaprezentowano badania eksperymentalne oraz ich symulacje numeryczne przeprowadzone na płytach obciążanych impulsowo (wybuch mieszanki gazowej). Głównym obszarem zainteresowania pracy jest wyznaczenie warunków brzegowych w stosowanym modelu.

• Constitutive Modelling of Knitted Abdominal Implants in Numerical Simulations of Repaired Hernia Mechanics

  Publication

  • A. Tomaszewska
  • D. Reznikov
  • C. K. Szymczak
  • I. Lubowiecka

  - Year 2020

  The paper presents a numerical approach to describe mechanical behavior of anisotropic textile material, which is a selected abdominal prosthesis. Two constitutive nonlinear concepts are compared. In the first one the material is considered composed from two families of threads (dense net model) and in the second one the material is homogeneous but anisotropic (as proposed by Gassel, Ogden, Holzapfel). Parameters of both models...

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• 3D DEM SIMULATIONS OF BASIC GEOTECHNICAL TESTS WITH EARLY DETECTION OF SHEAR LOCALIZATION.

  Publication

  • A. Grabowski
  • M. Nitka

  - Studia Geotechnica et Mechanica - Year 2021

  W artykule przedstawiono rezultaty numeryczne dla podstawowych testów geotechnicznych: testu trójosiowego ściskania oraz w aparacie bezpośredniego ścinania dla piasku bez kohezji. Wszystkie testy zostały wykonane w 3D, a piasek został wymodelowany w postaci kulek wraz z momentami symulującymi nieregularny kształt ziarna. Podczas badań sprawdzono wpływ parametrów fizycznych (m. in. początkowy wskaźnik porowatości, obciążenie pionowe...

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• Numerical simulations of transverse pounding-involved response of buildings due to earthquake excitation.

  Publication

  • R. Jankowski

  - Year 2004

  Celem artykułu jest analiza (w kierunku poprzecznym) zachowania się uderzających o siebie budynków podczas trzęsienia ziemi. W analizie tej obie konstrukcje modelowane są przy użyciu dyskretnego, sprężysto-plastycznego modelu o skupionych masach, zaś do symulacji zderzeń zastosowano nieliniowy model lepko-sprężysty. Wyniki analizy pokazują, iż zderzanie prowadzi do znacznego wzrostu odpowiedzi w kierunku poprzecznym dla konstrukcji...

• Dynamic FE simulations of buckling process in thin-walled cylindrical metal silos

  Publication

  • P. Iwicki
  • J. Tejchman
  • J. Chróścielewski

  - THIN-WALLED STRUCTURES - Year 2014

  W artykule przedstawiono wyniki dynamicznej analizy wyboczeniowej cienkościennych silosów metalowych o przekroju kołowym. Analizy MES wykonano dla wstępnych imperfekcji geometrycznych o różnym kształcie i amplitudzie. Wyniki analizy dynamicznej porównano z analizami statycznymi.

• FE-simulations of a direct and a true simple shear test within a polar hypoplasticity

  Publication

  • J. Tejchman
  • E. Bauer

  - Year 2005

  W artykule przedstawiono wyniki numerycznej analizy testu bezpośredniego ścinania i testu prostego ścinania w materiałach granulowanych. Obliczenia wykonano stosując metodę elementów skończonych i mikropolarne hipoplastyczne prawo konstytutywne. W analizie uwzględniono lokalizację odkształceń stycznych.

• Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability

  Publication

  • E. Arthur-Baidoo
  • K. Falkiewicz
  • L. Chomicz-Mańka
  • A. Czaja
  • S. Demkowicz
  • K. Biernacki
  • W. Kozak
  • J. Rak
  • S. Denifl

  - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES - Year 2021

  The incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...

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• Accelerated Gradient-Based Optimization of Antenna Structures Using Multi-Fidelity Simulations and Convergence-Based Model Management Scheme

  Publication

  • S. Kozieł
  • A. Pietrenko-Dąbrowska

  - IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION - Year 2021

  The importance of numerical optimization has been steadily growing in the design of contemporary antenna structures. The primary reason is the increasing complexity of antenna topologies, [ a typically large number of adjustable parameters that have to be simultaneously tuned. Design closure is no longer possible using traditional methods, including theoretical models or supervised parameter sweeping. To ensure reliability, optimization...

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• Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods

  Publication

  • R. Andrzejczyk
  • T. Muszyński
  • P. Kozak

  - HEAT TRANSFER ENGINEERING - Year 2021

  In this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...

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• Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking

  Publication

  • M. Daśko
  • A. Dołęga
  • M. Siedzielnik
  • K. Biernacki
  • O. Ciupak
  • J. Rachoń
  • S. Demkowicz

  - MOLECULES - Year 2021

  Herein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...

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• Investigation of influence of space mopdes interaction on nonlinear dynamics of sound beams

  Publication

  • A. Perelomova
  • I. Vereshchagina

  - ACOUSTICAL PHYSICS - Year 2002

  Operatory rzutu na mody są zdefiniowane w dynamice płynów trójwymiarowych. Zostały wyprowadzone równania ewolucyjne. Rezultaty obliczeń numerycznych przedstawione.

• Detection of stress corrosion cracking dynamics by dynamic electrochemical impedance spectroscopy

  Publication

  • K. Darowicki
  • J. Orlikowski
  • A. Arutunow
  • K. Darowicki

  - CORROSION ENGINEERING SCIENCE AND TECHNOLOGY - Year 2004

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• Chapter 6 : Non-intrusive measurement techniques in bubble dynamics investigation

  Publication

  • J. Cieśliński

  - Year 2008

  Przedstawiono wyniki badań dynamiki pęcherzyków parowych i gazowych przy użyciu nieinwazyjnych metod optycznych i akustycznych.

• Weakly nonlinear dynamics of short acoustic waves in exponentially stratified gas

  Publication

  • A. Perelomova

  - Archives of Acoustics - Year 2009

  Rozpatruje się dynamika krótkich (w porównywaniu z charakterystyczną skalą zmiany gęstości gazu atmosferycznego) fal akustycznych. Wyprowadzone nowe równanie ewolucyjne, które uwzględnia dyspersję i nieliniowy charakter propagacji tych fal. Porównuje sie liniowa i nieliniowa dynamika. Ilustracje propagacji, numeryczne wyliczione na podstawie nowych wzorów, są przedstawione. Indexed and abstracted (from vol. 32(1) 2007) in Science...

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• Order-Disorder Transition in 2D Conserved Spin System with Cooperative Dynamics

  Publication

  • K. Hałagan
  • P. Polanowski

  - ACTA PHYSICA POLONICA A - Year 2015

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• Baseline chromogranin A and its dynamics are prognostic markers in gastroenteropancreatic neuroendocrine tumors

  Publication

  • W. Rogowski
  • E. Wachuła
  • A. Lewczuk
  • A. Kolasińska-Ćwikła
  • E. Iżycka-Świeszewska
  • V. Sulżyc-Bielicka
  • J. Ćwikła

  - Future Oncology - Year 2017

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• Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulatorFe2SiO4spinel

  Publication

  • M. Derzsi
  • P. Piekarz
  • P. Jochym
  • J. Łażewski
  • M. Sternik
  • A. Oleś
  • K. Parlinski

  - Physical Review B - Year 2009

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• The Dynamics of Party System in India: A Comparative Study of National and Regional Parties

  Publication

  • M. Bharti

  - Przegląd Politologiczny - Year 2022

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• Global dynamics in a stage-structured discrete-time population model with harvesting

  Publication

  • E. Liz
  • P. Pilarczyk

  - JOURNAL OF THEORETICAL BIOLOGY - Year 2012

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