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Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Problems of Atomic Science and Technology
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Piotr Jamroz dr hab. inż.
OsobyPiotr Jamroz graduated from Wroclaw University of Technology, Faculty of Chemistry in 1998 and obtained his PhD from the same university in 2003. Currently he works as an associate professor at Wroclaw University of Science and Technology, Faculty of Chemistry, Division of Analytical Chemistry and Chemical Metallurgy. His research interests are related to generation and diagnostics of different kinds of plasma sources, including...
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A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
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Jacek Tejchman prof. dr hab. inż.
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API 5L X65 steel - CMOD-force record in -10°C, along rolling direction
Dane BadawczeSteel designated as API 5L X65 is often used for oil and gas transportation pipelines. It is caused due to its high ductility, weldability and good corrosion resistance. API 5L X65 is a low alloy steel with carbon content less than 0.3% (depends on delivery condition). Once installed, a pipeline remains in place for many years. Throughout its life,...
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API 5L X65 steel - CMOD-force record in -10°C, across rolling direction
Dane BadawczeSteel designated as API 5L X65 is often used for oil and gas transportation pipelines. It is caused due to its high ductility, weldability and good corrosion resistance. API 5L X65 is a low alloy steel with carbon content less than 0.3% (depends on delivery condition). Once installed, a pipeline remains in place for many years. Throughout its life,...
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EH36 steel for shipbuilding (plate thicnkness 50mm) - CMOD - force record, a0/W = 0.6
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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The impact of atomic layer deposition technological parameters on optical properties and morphology of Al 2 O 3 thin films
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Towards a universal embedded-atom method: empirically adjusted and consistent set of atomic densities for all elements of the periodic table
PublikacjaModel atomu HFS został zmodyfikowany poprzez wyznaczenie indywidualnych parametrów αex dla atomów. Parametry αex wyznaczono w oparciu o energię jonizacji atomów. W oparciu o tak zmodyfikowaną metodę HFS wyznaczono rozkłady gęstości elektronów w atomach.
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Jerzy Konorski dr hab. inż.
OsobyJerzy Konorski otrzymał tytuł mgr inż. telekomunikacji na Poitechnice Gdańskiej, zaś stopień doktora n.t. w dyscyplinie informatyka w Instytucie Podstaw Informatyki PAN. W r. 2007 obronił rozprawę habilitacyjną na Wydziale Elektroniki, Telekomnikacji i Informatyki PG. Jest autorem ponad 150 publikacji naukowych, prowadził projekty naukowo-badawcze finansowane ze środków Komitetu Badań Naukowych, UE, US Air Force Office of Scientific...
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Yuanzineng Kexue Jishu/Atomic Energy Science and Technology
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Problems of Atomic Science and Technology, Series Thermonuclear Fusion
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Modeling of the fascia-mesh system and sensitivity analysis of a junction force after a laparoscopic ventral hernia repair
PublikacjaW pracy rozpatrywano prosty model cięgnowy układu powięż-siatka do oszacowania siły połączenia siatki z powięzią po operacji laparoskopowej przepukliny brzusznej. Cięgno obciążone jest ciśnieniem wewnątrz brzusznym, symulującym kaszel, oraz przemieszczeniami jego końców wywołanymi skłonami pacjenta. Wpływ poszczególnych parametrów cięgna na siłę połączenia określono za pomocą analizy wrażliwości. Sformułowano pewne wnioski ważne...
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Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers
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Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
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Solid-State Dewetting as a Driving Force for Structural Transformation and Magnetization Reversal Mechniasm in FePd Thin Films
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The estimation of cutting forces and specific force coefficients during finishing ball end milling of inclined surfaces
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Effect of mean grain diameter on vortices, force chains and local volume changes in granular shear zones
PublikacjaW artykule pokazano rozwój różnych zjawisk mikrostrukturalnych na poziomie ziarna materiału granulowanego podczas parcia pasywnego piasku na sztywną ściankę przemieszczającą się poziomo. Obliczenia wykonano stosując metodę DEM. Wyniki na poziomie globalnym porównano z wynikami MES. Szczególna uwagę zwrócono na rozwój wirów i łańcuchów sił miedzy ziarnami.
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EH36 steel for shipbuilding (plate thicnkness 40 mm) - CMOD - force record, a0/W = 0.5
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 40 mm) - CMOD - force record, a0/W = 0.6
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 30 mm) - CMOD - force record, a0/W = 0.6
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 60 mm) - CMOD - force record, a0/W = 0.6
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 50 mm) - CMOD - force record, a0/W = 0.5
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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EH36 steel for shipbuilding (plate thicnkness 30 mm) - CMOD - force record, a0/W = 0.5
Dane BadawczeThe basic method of ductility designation of structural steels is the Charpy impact test. The test consists of a single strike of the specimen using a Charpy pendulum. Its result is the value of work necessary to break a specimen at a test temperature. Despite its many advantages, such as its short implementation time and low costs, it has its disadvantages,...
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Why do G-quadruplexes dimerize through the 5’-ends? Driving forces for G4 DNA dimerization examined in atomic detail
PublikacjaG-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...
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Solid phase extraction and sequential elution for pre-concentration of traces of Mn and Zn in analysis of honey by flame atomic absorption spectrometry
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Element analysis of bee-collected pollen and bee bread by atomic and mass spectrometry – Methodological development in addition to environmental and nutritional aspects
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Molecularly imprinted stir bar sorptive extraction coupled with atomic absorption spectrometry for trace analysis of copper in drinking water samples
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Mo93m isomer depletion via nuclear excitation by electron capture in resonant transfer into highly excited open-shell atomic states
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Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
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Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
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Investigating the combined impact of plasticizer and shear force on the efficiency of low temperature reclaiming of ground tire rubber (GTR)
PublikacjaIn the present work, ground tire rubber (GTR) was mechano-chemically reclaimed at ambient temperature using two-roll mills. Road bitumen and styrene-butadiene-styrene (SBS)-modified bitumen at variable content (in range: 2.5–20 phr) were applied as reactive plasticizers to enhance reclaiming of GTR. For better understanding the plasticizing effect of bitumen on the quality of obtained reclaimed rubber, mechano-chemically reclaimed...
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Contact force network evolution in active earth pressure state of granular materials: photo‑elastic tests and DEM
PublikacjaArtykuł omawia ewolucję sieci sił kontaktowych w materiałach granulowanych podczas quasi-statycznego stanu aktywnego. Doświadczenia foto sprężyste zostały wykonane dla kulek szklanych. Doświadczenia zostały symulowane stosując metodę elementów dyskretnych (DEM). Model DEM prawidłowo przewidział strukturę sił kontaktowych i ich wielkość, lokalizację odkształceń oraz obszary zmian fazowych.
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Solid phase extraction with flame atomic absorption spectrometry for determination of traces of Ca, K, Mg and Na in quality control of white sugar
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Determination of methylcyclopentadienyl-manganese tricarbonyl in gasoline and water via ionic-liquid headspace single drop microextraction and electrothermal atomic absorption spectrometry
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Magnetic Molecularly Imprinted Polymer Nanoparticles for Selective Extraction of Copper from Aqueous Solutions Prior to Its Flame Atomic Absorption Determination
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Magnetic molecularly imprinted polymer nanoparticles for selective extraction of copper from aqueous solutions prior to its flame atomic absorption determination
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Comparison of two approaches to potential of mean force calculations of hydrophobic association: particle insertion and weighted histogram analysis methods
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Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
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Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
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Improved conformational space annealing method to treat β-structure with the UNRES force-field and to enhance scalability of parallel implementation
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Prediction of Stress and Deformation Caused by Magnetic Attraction Force in Modulation Elements in a Magnetically Geared Machine Using Subdomain Modeling
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Coupled evolution of preferential paths for force and damage in the pre-failure regime in disordered and heterogeneous, quasi-brittle granular materials.
PublikacjaMetoda elementów dyskretnych (DEM) została wykorzystana do symulacji betonu poddanego jednoosiowemu rozciąganiu. Beton modelowano jako materiał losową heterogeniczy 2/3-fazowy, złożony z cząstek kruszywa, matrycy cementowej i stref przejściowych międzyfazowej. Odkryto dowody na zoptymalizowaną transmisję siły, scharakteryzowaną przez dwa nowe wzorce, które przewidują i wyjaśniają sprzężoną ewolucję ścieżki siły i uszkodzenia od...