Search results for: moleular modelling

• Imidazolidine-4-one derivatives in the search for novel chemosensitizers of Staphylococcus aureus MRSA: Synthesis, biological evaluation and molecular modeling studies

  Publication

  • A. Matys
  • S. Podlewska
  • K. Witek
  • J. Witek
  • A. Bojarski
  • J. Schabikowski
  • E. Otrębska-Machaj
  • G. Latacz
  • E. Szymańska
  • K. Kieć-Kononowicz... and 3 others

  - European Journal of Medicinal Chemistry - Year 2015

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• Screening of potential inhibitors for COVID-19 main protease from phytoconstituents of Tectona grandis Linn: application of molecular modeling studies

  Publication

  • A. K
  • V. K
  • A. K
  • A. A
  • M. M
  • P. P
  • S. P
  • J. E
  • A. Kallingal

  - Year 2020

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• Pharmacological Classification and Activity Evaluation of Furan and Thiophene Amide Derivatives Applying Semi-Empirical ab initio Molecular Modeling Methods

  Publication

  • L. Bober
  • P. Kawczak
  • T. Baczek

  - International Journal of Molecular Sciences - Year 2012

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• MOLECULAR PHARMACEUTICS

  Journals

  ISSN: 1543-8384

• Integrated membrane bioreactors modelling: A review on new comprehensive modelling framework

  Publication

  • J. Mąkinia
  • G. Mannina
  • M. Alliet
  • C. Brepols
  • J. Comas
  • J. Harmand
  • M. Heran
  • N. Kalboussi
  • Á. Robles
  • F. T. Rebouças... and 5 others

  - BIORESOURCE TECHNOLOGY - Year 2021

  Integrated Membrane Bioreactor (MBR) models, combination of biological and physical models, have been representing powerful tools for the accomplishment of high environmental sustainability. This paper, produced by the International Water Association (IWA) Task Group on Membrane Modelling and Control, reviews the state-of-the-art, identifying gaps for future researches, and proposes a new integrated MBR modelling framework. In...

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• Cezary Orłowski prof. dr hab. inż.

  People

• Mathematical Modelling and Analysis

  Journals

  ISSN: 1392-6292 , eISSN: 1648-3510

• Molecular geometry of hexachlorobenzene

  Open Research Data

  open access

  • T. Kilich
  • M. Łabuda

  Presented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.

• Computer Science and Mathematical Modelling

  Journals

  ISSN: 2450-0054

• International Journal of Modelling and Simulation

  Journals

  ISSN: 0228-6203

• Modelling, Measurement and Control C

  Journals

  ISSN: 1259-5977

• International Journal for Engineering Modelling

  Journals

  ISSN: 1330-1365

• Modelling, Measurement and Control B

  Journals

  ISSN: 1259-5969

• Mathematical Modelling of Engineering Problems

  Journals

  ISSN: 2369-0739

• Nonlinear Analysis-Modelling and Control

  Journals

  ISSN: 1392-5113

• Modeling pragmatics for visual modeling language evaluation

  Publication

  • A. Bobkowska

  - Year 2005

  Podczas oceny użyteczności języków modelowania wizualnego istnieje potrzeba uwzględnienia ich pragmatyki. Języki modelowania wizualnego mogą być stosowane w różnym kontekście, co powoduje różnice w wymaganiach, które są im stawiane. Jawny opis kontekstu użycia ułatwia precyzyjną ocenę. Pragmatyka składa się ze zbioru profili, które opisują konkretne konteksty użycia. W referacie podjęto próbę zastosowania modeli zadań do opisu...

• Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives

  Publication

  • S. Ulenberg
  • M. Belka
  • M. Król
  • F. Herold
  • W. Hewelt-Belka
  • A. Kot-Wasik
  • T. Bączek

  - PLOS ONE - Year 2015

  Other 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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• ECOLOGICAL MODELLING

  Journals

  ISSN: 0304-3800 , eISSN: 1872-7026

• Journal of Multiscale Modeling

  Journals

  ISSN: 1756-9737 , eISSN: 1756-9745

• ENVIRONMENTAL MODELING & ASSESSMENT

  Journals

  ISSN: 1420-2026 , eISSN: 1573-2967

• Journal of Mathematical Modeling

  Journals

  ISSN: 2345-394X

• Statistics & Risk Modeling

  Journals

  ISSN: 2193-1402 , eISSN: 2196-7040

• Computer Research and Modeling

  Journals

  ISSN: 2076-7633

• Computational Mathematics and Modeling

  Journals

  ISSN: 1046-283X

• Mathematical Modeling and Computing

  Journals

  ISSN: 2312-9794 , eISSN: 2415-3788

• NATURAL RESOURCE MODELING

  Journals

  ISSN: 0890-8575 , eISSN: 1939-7445

• Journal for Modeling in Ophthalmology

  Journals

  ISSN: 2468-3922 , eISSN: 2468-3930

• MODELING IDENTIFICATION AND CONTROL

  Journals

  ISSN: 0332-7353 , eISSN: 1890-1328

• Software and Systems Modeling

  Journals

  ISSN: 1619-1366 , eISSN: 1619-1374

• Scientific Modeling and Simulations

  Journals

  ISSN: 1874-8554

• Descriptive Modelling of Virtual Transactions.

  Publication

  • E. Szczerbicki
  • M. Waszczyk

  - Year 2004

  Artykuł prezentuje opisowy model transakcji detalicznych, w którym ich znaczenie (IOR) wyrażone przez strukturę sprzedaży i udział w rynku jest uwarunkowane funkcjonalnością (FUN), na którą wpływają w sposób zwrotny trzy grupy czynników : technologicznych, (TFG) ludzkich (HFG) oraz rynkowych (MFG).

• Modelling of foundations for supporting structures.

  Publication

  • A. Bolt

  - Studia Geotechnica et Mechanica - Year 2003

  W pracy przedstawiono problemy współpracy fundamentów konstrukcji wsporczych z otaczającym ośrodkiem gruntowym w warunkach przestrzennego stanu odkształcenia. Przedstawiono możliwości analizy odporu granicznego podłoża i przemieszczeń fundamentów sztywnych obciążonych siłą poziomą lub momentem. Porównano modelowanie fizyczne zjawisk z modelowaniem matematycznym z wykorzystaniem symulacji numerycznych opartych na analizie płaskiego...

• Probability modelling of vessel collisions

  Publication

  • J. Montewka
  • T. Hinz
  • P. Kujala
  • J. Matusiak

  - RELIABILITY ENGINEERING & SYSTEM SAFETY - Year 2010

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• Modelling of the Svalbard fjord Hornsund

  Publication

  • J. Jakacki
  • A. Przyborska
  • S. Kosecki
  • A. Sundfjord
  • J. Albretsen

  - Oceanologia - Year 2017

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• Method of Skeletal System Modelling

  Publication

  • H. Olszewski
  • W. Wojnicz
  • E. Wittbrodt

  - Archive of Mechanical Engineering - Year 2013

  An original method of skeletal system modelling is presented in detail. Using DICOM images obtained from CT and PET tests, shell models of nine bones were created (humerus, radius, ulna, scapula, clavicle, femur, tibia, fibula, pelvis). Two methods of bone behaviour are also proposed, the first method treating the bone as a solid structure and the second method treating the bone as a complex porous structure. The behaviour of model...

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• Numerical Modelling of Structures with Uncertainties

  Publication

  • M. Kahsin

  - Polish Maritime Research - Year 2017

  The nature of environmental interactions, as well as large dimensions and complex structure of marine offshore objects, make designing, building and operation of these objects a great challenge. This is the reason why a vast majority of investment cases of this type include structural analysis, performed using scaled laboratory models and complemented by extended computer simulations. The present paper focuses on FEM modelling...

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• Modelling of engineering materials with microstructure

  Publication

  • J. Tejchman

  - Year 2003

  Artykuł omawia różne modele do opisu lokalizacji odkształceń w postaci rys i stref ścinania w materiałach budowlanych takich jak grunt i beton. Zastosowane modele mechaniki ośrodka ciągłego i modele dyskretne.

• Targeting Spike‐ACE2 Interface of SARS‐CoV‐2 and its Omicron Variant: A Comparative Screening of Potential Inhibitors for Existing and Anticipating Variants Using Molecular Modelling Approach

  Publication

  • D. Takkella
  • S. Sharma
  • R. Krzemieniecki
  • A. Pabbathi
  • S. Sappati
  • K. Gavvala

  - ChemistrySelect - Year 2023

  The recent COVID pandemic has shown major impact on public health and economic crisis. Despite the development of many vaccines and drugs against the severe acute respiratory syndrome (SARS) coronavirus 2, the pandemic still persists. The continued spread of the virus is largely driven by the emergence of viral variants such as α, β, γ, delta, epsilon spike, omicron and its subvariants (BA.1,2,3) which can evade the current vaccines...

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• Analytical data on molecular umbrella: cispentacin and molecular umbrella: fluorescent probe conjugates

  Open Research Data

  open access

  • S. Milewski
  • A. Skwarecki
  • M. Milewska

  Analytical data (NMR, MS, FTIR) for nine conjugates of molecular umbrella with cispentacin, Lys(Mca) or Nap-NH2. The conjugates have been rationally designed as potential antifungal agents. 1H NMR and 13C NMR spectra were obtained at 500 MHz Varian Unity Plus spectrometer and the deuterated solvents were used as internal locks. High-resolution mass...

• Molecular modeling study of tectoquinone and acteoside from Tectona grandis linn: a new SARS-CoV-2 main protease inhibitor against COVID-19

  Publication

  • A. Kallingal
  • V. Thachan
  • A. Ayyolath
  • A. Karlapudi
  • T. Muringayil
  • J. E.

  - JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS - Year 2020

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• In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions

  Publication

  • C. Cho
  • J. Ranke
  • J. Arning
  • J. THöMING
  • U. Preiss
  • C. Jungnickel
  • M. Diedenhofen
  • I. Krossing
  • S. Stolte

  - SAR AND QSAR IN ENVIRONMENTAL RESEARCH - Year 2013

  In this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....

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• Molecular Oncology

  Journals

  ISSN: 1574-7891 , eISSN: 1878-0261

• MOLECULAR PHARMACOLOGY

  Journals

  ISSN: 0026-895X , eISSN: 1521-0111

• Molecular geometry of phenylboronic acid

  Open Research Data

  open access

  • T. Kilich
  • M. Łabuda

  Data presents molecular geometry of the ground singlet state of phenylboronic acid. The geometry was obtained via DFT calculations using Becke–Lee–Yang–Parr density functional (B3LYP) with the balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.

• Exploiting the S4–S5 Specificity of Human Neutrophil Proteinase 3 to Improve the Potency of Peptidyl Di(chlorophenyl)-phosphonate Ester Inhibitors: A Kinetic and Molecular Modeling Analysis

  Publication

  • C. Guarino
  • N. Gruba
  • R. Grzywa
  • E. Dyguda-Kazimierowicz
  • Y. Hamon
  • M. Łȩgowska
  • M. Skoreński
  • S. Dallet-Choisy
  • S. Marchand-Adam
  • C. Kellenberger... and 5 others

  - JOURNAL OF MEDICINAL CHEMISTRY - Year 2018

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• Modelling of spirometry - the application for diagnostic purposes

  Publication

  • R. Kalicka
  • W. Słomiński
  • K. Kuziemski

  - Year 2008

  The process of the tissue oxygen supply is the fundamental process of the human life. The lung functioning consists of three processes: the ventilation, the perfusion and the diffusion. The paper deals with one of these processes which is the ventilation process. The quality of the pulmonary ventilation has a strong influence on the patient's health condition. Numerous limitations are imposed on conditions of the lung quality measurement,...

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• Modelling of dryout process in an annular flow

  Publication

  • D. Mikielewicz
  • J. Mikielewicz
  • J. Wajs
  • M. Gliński

  - HEAT TRANSFER RESEARCH - Year 2008

  W pracy pokazano teoretyczny model kryzysu wrzenia przy wysokich stopniach suchości, który jest modyfikacją modelu proponowanego wcześniej przez Sedlera i Mikielewicza. Model wysychania filmu cieczowego w przepływie pierścieniowym składa się z różniczkowych równań bilansu masy zapisanych dla filmu na ściance i kropel w rdzeniu przepływu. Rozwiązanie układu równań wymaga znajomości gęstości strumienia masy kropel wytrącających się...

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• Thermal imaging and modelling of burned skin

  Publication

  • M. Kaczmarek

  - Year 2008

  W artykule przedstawiono wyniki eksperymentów in-vivo na zwierzętach w diagnostyce oparzeń z wykorzystaniem metod obrazowania termicznego w podczerwieni. Wyniki skorelowano z rezultatami otrzymanymi w symulacjach numerycznych tkanki skóry.

• Control System Modelling for Superconducting Accelerator

  Publication

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

  - Year 2007

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• Computational modelling of the modification of epoxy resins

  Publication

  • J. Łaźniewska
  • J. Haponiuk

  - Year 2005

  Symulacja komputerowa właściwości fizycznych sieci żywic epoksydowych (DGEBA/DDM) modyfikowanych związkami akrylowymi przy użyciu programu Cheops® MillionZillion Software.