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Multi-GPU-powered UNRES package for physics-based coarse-grained simulations of structure, dynamics, and thermodynamics of protein systems at biological size- and timescales
PublikacjaCoarse-grained models are nowadays extensively used in biomolecular simulations owing to the tremendous extension of size- and time-scale of simulations. The physics-based UNRES (UNited RESidue) model of proteins developed in our laboratory has only two interaction sites per amino-acid residue (united peptide groups and united side chains) and implicit solvent. However, owing to rigorous physics-based derivation, which enabled...
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Ewa Klugmann-Radziemska prof. dr hab.
OsobyEwa Klugmann-Radziemska ukończyła studia wyższe na kierunku fizyka na Uniwersytecie Gdańskim. Od roku 1996 związana jest z Politechniką Gdańską, kiedy to rozpoczęła studia doktoranckie. Obecnie jest profesorem na Wydziale Chemicznym Politechniki Gdańskiej, od roku 2006 kierownikiem Katedry Konwersji i Magazynowania Energii. W latach 2008–2016 pełniła funkcję Prodziekana ds. współpracy i rozwoju, w latach 2016-2019 była Pełnomocnikiem...
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A Maximum-Likelihood Approach to Force-Field Calibration
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Dependence between Ionic Liquid Structure and Mechanism of Visible-Light-Induced Activity of TiO2 Obtained by Ionic-Liquid-Assisted Solvothermal Synthesis
PublikacjaBecause of the tremendous structural diversityof ionic liquids (ILs), simple transfer of observations performed for one IL used for IL-TiO2 preparation on different samples is not possible. Therefore, four ionic liquids, all containing distinct nitrogen-bearing organic cations (pyridinium, pyrrolidinium, ammonium, imidazolium), were used for the first time for the preparation of IL-TiO2 composites. The role of the individual IL...
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Solution conformational study of Scyliorhinin I analogues with conformational constraints by two-dimensional NMR and theoretical conformational analysis
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublikacjaWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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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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Scale-consistent approach to the derivation of coarse-grained force fields for simulating structure, dynamics, and thermodynamics of biopolymers
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How to guide photocatalytic applications of titanium dioxide co-doped with nitrogen and carbon by modulating the production of reactive oxygen species
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010646061]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010643641]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010645741]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010643121]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010645551]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Fibrosis and cirrhosis of liver - Male, 53 - Tissue image [6220730015165611]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010644881]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010643171]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Hepatic fibrosis - Male, 53 - Tissue image [5250730010649291]
Dane BadawczeThis is the histopathological image of LIVER AND INTRAHEPATIC BILE DUCTS tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
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Recent improvements in prediction of protein structure by global optimization of a potential energy function
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Extension of the Unres Package for Physics-Based Coarse-Grained Simulations of Proteins and Protein Complexes to Very Large Systems
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Performance of protein-structure predictions with the physics-based UNRES force field in CASP11
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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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Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
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A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
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Katarzyna Stankiewicz dr
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069402071]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069409521]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3301001549114971]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069405471]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069407801]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069404861]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069405411]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069409541]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069402381]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069406521]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069406141]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [330073006940941]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069402981]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [330100154911191]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069407291]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069409031]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069406111]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069404621]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069404301]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069404181]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Malignant tumor, fusiform cell type - Male, 55 - Tissue image [3300730069404581]
Dane BadawczeThis is the histopathological image of COLON tissue sample obtained in Medical University Gdańsk and deposited in ZMDL-GUMED. The sample image was taken using: Pannoramic 250 3DHistech slide scanner (20x magnification) and saved to DICOM format.
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Sesja jubileuszowa z okazji 25-lecia TASK
WydarzeniaZ okazji jubileuszu Rada Użytkowników TASK przy wsparciu CI TASK organizuje sesję „25-lecie porozumienia TASK”.