Filtry
wszystkich: 213
wybranych: 169
Wyniki wyszukiwania dla: DESCRIPTIVE GEOMETRY, 3D MODELLING, GRAPHICS EDUCATION, BIM
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublikacjaThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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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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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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Ensemble fits of restrained peptides’ conformational equilibria to NMR data. Dependence on force fields: AMBER/8 ff03 versus ECEPP/3
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublikacjaGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Simplified AutoDock force field for hydrated binding sites
Publikacjahas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublikacjaInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Molecular dynamics-based model of VEGF-A and its heparin interactions
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Atmospheric degradation mechanism of anthracene initiated by OH•: A DFT prediction
PublikacjaDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level have been employed to investigate the atmospheric oxidation mechanism of anthracene (ANT) initiated by HO•. Direct hydrogen atom abstraction from the ANT using HO• takes place hardly at ambient conditions while the addition of HO• to the C1, C2, and C4 sites are thermodynamically and kinetically more advantageous. The addition reactions are controlled by...
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REVIEW OF CURRENT RESEARCH ON CHITOSAN AS A RAW MATERIAL IN THREE-DIMENSIONAL PRINTING TECHNOLOGY IN BIOMEDICAL APPLICATIONS
PublikacjaThree-dimensional (3D) biomaterial manufacturing strategies show an extraordinary driving force for the development of innovative solutions in the biomedical sector, including drug delivery systems, disease modelling and tissue and organ engineering. Due to its remarkable and promising biological and structural properties, chitosan has been widely studied for decades in several potential applications in the biomedical field. However,...
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Modelling and computer animation of geodetic field work
Publikacja3D modelling of objects is a way of obtaining information, while the visualization of geospatial data is becoming a production task in the scope of surveying. Visualization of geospatial data provides effective tools for analysis information about the land surface, land cover, its features, properties etc. Computer animations, both 2D images and 3D are becoming additional, expected and clear form for presentation results of geodetic...
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Synthesis, Characterization and Biological Investigations of Half-Sandwich Ruthenium(II) Complexes Containing Benzimidazole Moiety
PublikacjaHalf-sandwich Ru(II) complexes belong to group of biologically active metallo-compounds with promising antimicrobial and anticancer activity. Herein, we report the synthesis and characteri- zation of arene ruthenium complexes containing benzimidazole moiety, namely, [(η6-p-cymene)RuC l(bimCOO)] (1) and [(η6-p-cymene)RuCl2(bim)] (2) (where bimCOO = benzimidazole-2-carboxylate and bim = 1-H-benzimidazole). The compounds were characterized...
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The impact of the shape of deep drilled well screen openings on the filtration process in full saturation conditions
PublikacjaThe authors propose a supplementary method of modelling seepage flow around the deep drilled well screen. The study applies 3D numerical modelling (FEM) in order to provide an in-depth analysis of the seepage process. The analysis of filtration parameters (flow distribution q(x,t) and pressure distribution p) was conducted using the ZSoil.PC software system. The analysis indicates that the shape of perforation is of secondary importance...
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Study on 19th-century cast iron columns from the former financial office building in Kwidzyn
PublikacjaThe article presents the results for cast iron columns used as floor supports in the former financial office building in Kwidzyn (Poland).The stocktaking drawings provided the general and detailed data about the 19th century designer’s decisions. During the research, architectural and structural analysis was carried out. The graphics were used as a starting material for preparing 3D calculation models. The FEM-based numerical simulations...
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A three-dimensional periodic beam for vibroacoustic isolation purposes
PublikacjaThis paper presents results of investigations on a three-dimensional (3-D) isotropic periodic beam. The beam can represent a vibroacoustic isolator of optimised dynamic characteristics in the case of its longitudinal, flexural and torsional behaviour. The optimisation process concerned both the widths as well as the positions of particular frequency band gaps that are present in the frequency spectrum of the beam. Since the dynamic...
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Simplified method of applying loads to flat slab floor structural model
PublikacjaThe article analyses the impact of the live load position on the surface of a reinforced concrete flat slab floor of 32.0 m × 28.8 m. Four variants of a live load position are investigated: located on the entire concrete slab, set in a chessboard pattern, applied by bands and imposed separately in each of the slab panels. Conclusions are drawn upon differences in bending moments, the time of calculation and the size of output files....
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Human Resource Management Digitalisation in Multidisciplinary Ship Design Companies
PublikacjaThe digitalisation in the ship design sector is currently applied to the design process itself and is well defined, partially standardised and practically implemented by both independent design companies and the design departments of shipyards. The situation is similar in other sectors of engineering. However, the requirements for the digitalisation of other processes in design and engineering companies have not previously been...
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Numerical Modelling of Forced Convection of Nanofluids in Smooth, Round Tubes: A Review
PublikacjaA comprehensive review of published works dealing with numerical modelling of forced convection heat transfer and hydrodynamics of nanofluids is presented. Due to the extensive literature, the review is limited to straight, smooth, circular tubes, as this is the basic geometry in shell-and-tube exchangers. Works on numerical modelling of forced convection in tubes are presented chronologically in the first part of the article....
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Acoustic journal bearing - A search for adequate configuration
PublikacjaClassical non-contact bearings are already used in a number of specialist applications but there are somespecialist areas where they cannot be used for variety of reasons and acoustic sliding bearings could be an alternative. The paper presents the quest for a configuration of an acoustic journal bearing and shows that the overall shape of the bearing and its geometry are of a vital importance for the load capacity oft he bearing....
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THE PANTOGRAPH AND ITS GEOMETRIC TRANSFORMATIONS - A FORMER POPULAR TOOL FOR COPYING AND SCALING
PublikacjaDevelopment of digital technology has resulted in significant transformations of designer workshops. Computer applications replaced the previously existing tools and methods for drawing up of projects. Professional, sophisticated drawing instruments and tools for manual plotting, as well as basic drawing aids, have gradually fallen into oblivion and become relicts of a bygone era - the objects of collectors' interest. Gdansk University...