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Why the solvation water around proteins is more dense than bulk water
PublikacjaThe main aim of this work is to propose a rational explanation of commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that geometry of the water-water hydrogen bond network within solvation layer differs from the one in bulk water and it is the effect of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the structure...
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Architektura przyjazna seniorom w Polsce XXI wieku. Kształtowanie przestrzeni zamieszkania, pracy i rozrywki
PublikacjaPolska, podobnie jak wiele innych krajów, zmaga się obecnie z procesem starzenia społeczeństwa, który w najbliższych latach będzie przybierał na sile. Dlatego bardzo istotne jest, aby już teraz rozpocząć proces przystosowywania miast do zmieniającej się struktury społecznej, tak aby w przyszłości mogły być one miejscem, w którym ludzie starsi będą mogli swobodnie i bezpiecznie mieszkać oraz funkcjonować. W realiach polskich można...
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Why the Solvation Water around Proteins Is More Dense than Bulk Water
PublikacjaThe main aim of this work is to propose a rational explanation of the commonly observed phenomenon of increasing water density within solvation shell of proteins. We have observed that the geometry of the water–water hydrogen bond network within solvation layer differs from the one in bulk water, and it is the result of interactions of water molecules with protein surface. Altered geometry of the network reflects changes in the...
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Structure and evolution of the 4-helix bundle domain of Zuotin, a J-domain protein co-chaperone of Hsp70
PublikacjaThe J-domain protein Zuotin is a multi-domain eukaryotic Hsp70 co-chaperone. Though it is primarily ribosome-associated, positioned at the exit of the 60S subunit tunnel where it promotes folding of nascent polypeptide chains, Zuotin also has off-ribosome functions. Domains of Zuotin needed for 60S association and interaction with Hsp70 are conserved in eukaryotes. However, whether the 4-helix bundle (4HB) domain is conserved remains...
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublikacjaWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Kwestia autonomii antropologii filozoficznej
PublikacjaW eseju, pt. "Kwestia antropologii filozoficznej" uwypukliłem fakt podejmowanych prób ograniczenia czy też deprecjacji statusu autonomicznego zarówno metafizyki Bytu, jak i antropologii fundamentalnej M. Heidggera, filozofii egzystencji K. Jaspersa oraz egzystencjalizmu J. - P. Sartre'a. Przedstawiłem także próby odzyskania statusu autonomicznego przez metafizykę Bytu antropologię filozoficzną i filozofię życia na przykładzie...
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Badania zmian jakości mikrobiologicznej wody w sieci wodociągowej aglomeracji trójmiejskiej
PublikacjaW pracy przedstawiono porównawcze badania jakości wód wodociągowych zasilanych z ujęcia powierzchniowego (A) oraz dwóch ujęć podziemnych (B1, B2). Ujmowane wody powierzchniowe poddawane są różnorodnym procesom fizykochemicznym t. j. ozonowaniu wstępnemu, koagulacji, filtracji na filtrach piaskowych, ozonowaniu pośredniemu oraz filtracji na filtrach węglowych. W pierwszym okresie badań uzdatnione wody przed podaniem do sieci były...
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Metabolomic and antioxidant properties of different varieties and origins of Dragon fruit
PublikacjaDragon fruit has appealed much concern from consumers as a novelty fruit with potent nutritional and medicinal benefits. Dragon fruit quality warrants comprehensive evaluation, based on the contents of pigments and health- promoting natural compounds in different varieties. This study was aimed to evaluate the differences among dragon fruit varieties extracted with methanol–water (CD3OD-D2O) and methanol (CD3OD) by proton nuclear magnetic...
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From the Concept to Results: A Case Study on the Collection Development for the ODC–Opening Day Collection at Qatar National Library
Publikacja"A library collection should fit the mission for which it is created. The number of books it holds does not determine its worth." (E. J. Loveland, 2000) If so, how do we create a national library, and how do we build its collection from scratch without making many mistakes? Since 2012, when the plans for the new national library were announced, Qatar National Library (QNL) envisioned as carrying out its mission to "spread knowledge,...
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On existence and uniqueness of weak solutions for linear pantographic beam lattices models
PublikacjaIn this paper, we discuss well-posedness of the boundary-value problems arising in some “gradientincomplete” strain-gradient elasticity models, which appear in the study of homogenized models for a large class ofmetamaterials whosemicrostructures can be regarded as beam lattices constrained with internal pivots. We use the attribute “gradient-incomplete” strain-gradient elasticity for a model in which the considered strain energy...
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Catheter-induced coronary artery and aortic dissections. A study of the mechanisms, risk factors, and propagation causes
PublikacjaBackground: Only the incidence, management, and prognosis of catheter-induced coronary artery and aortic dissections have been systematically studied until now. We sought to evaluate their mechanisms, risk factors, and propagation causes. Methods: Electronic databases containing 76,104 procedures and complication registries from 2000– –2020 were searched and relevant cineangiographic studies adjudicated. Results: Ninety-six dissections...
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A Framework for Searching in Graphs in the Presence of Errors
PublikacjaWe consider a problem of searching for an unknown target vertex t in a (possibly edge-weighted) graph. Each vertex-query points to a vertex v and the response either admits that v is the target or provides any neighbor s of v that lies on a shortest path from v to t. This model has been introduced for trees by Onak and Parys [FOCS 2006] and for general graphs by Emamjomeh-Zadeh et al. [STOC 2016]. In the latter, the authors provide...
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Massively parallel linear-scaling Hartree–Fock exchange and hybrid exchange–correlation functionals with plane wave basis set accuracy
PublikacjaWe extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] to leverage massive parallelism. Our approach has been implemented in the ONETEP (Order-N Electronic Total Energy Package) density functional theory framework, which employs a basis of non-orthogonal generalized Wannier functions (NGWFs) to achieve...
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The energy approach to fatigue crack growth of S355 steel welded specimens subjected to bending
PublikacjaThe study presents the results of the research on the rate of fatigue crack growth subjected to bending in the ferritic-pearlitic structure. The studies were carried out at a constant amplitude of the moment and at various values of the load ratios R and at the operating frequency of the machine of 28.4 Hz. Flat specimens made of S355 steel and with fillet welds and with double-sided blunt external notches as well as concave...
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Typing of Scopulariopsis and Microascus fungi by Random Amplified Polymorphic DNA (RAPD)
PublikacjaOBJECTIVES Scopulariopsis species and their teleomorphs of the genus Microascus are commonly isolated from soil, decaying plant material and indoor environments. Moreover, certain Scopulariopsis and Microascus species are recognised as opportunistic human pathogens. Although most species can be identified by detailed morphological study, phenotypic characters appear to overlap in several cases and morphology seems to be insufficient...
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CARDIOVASCULAR RISK FACTORS AMONG POLISH EMPLOYEES OF UNIFORMED SERVICES
PublikacjaObjectives: Employees of uniformed services (EoUS) were screened for cardiovascular risk factors. Material and Methods: A total of 1138 EoUS (age M±SD 49.9±6.0 years) and 263 controls (age M±SD 54.4±9.7 years) under the care of the cardiology clinic in Gdańsk, Poland,were included in the study. Medical history and blood samples were collected, and a physical examination was performed. Ten-year cardiovascular risk of death was...
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Development of Biocompatible Fe3O4@SiO2 Nanoparticles as Subcellular Delivery Platform for Glucosamine-6-phosphate Synthase Inhibitors
PublikacjaNumerous inhibitors of glucoseamine-6-phophate synthase (GlcN-6-P), the enzyme responsible from catalysis of the first step of metabolic pathway leading to metabolism 5’-diphospho-N-acetyl-D- glucosamine, were reported as effective agents for inhibiting the growth of various fungal pathogens. Among the reported inhibitors,...
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Agent-based social network as a simulation of a market behaviour
PublikacjaRecent years and the outbreak of world's economic crisis in 2008 proved the crucial importance of reliable analysis of market dynamics. However, werarely apply models of proper detail level (the global prosperity forecast of 2007 can be seen as a grim proof). The behaviour of individuals and companies is far from being ideal and rational. Many claims that the economic paradigm of rational expectations (coming from J. Muth and R....
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We are in touch
PublikacjaIn Touch - opis pracy „Dłonie stanowią część indywidualnej osobowości i charakteru, ale wykonują również swoje niezależne działania, i jako wyposażone we własny język, mają kluczowe znaczenie dla ludzkiej komunikacji.” Myśląca dłoń, J. Pallasmaa Obraz In Touch powstał z potrzeby zbudowania metafory czasu, którego aktualnie doświadczamy. Popularny w języku angielskim, wyrażający intencję pozostania w kontakcie, zwrot we are in...
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Światło i cień w przestrzeni publicznej
PublikacjaŚwiatło w przestrzeni publicznej pełni funkcje użytkowe oraz wizualno-plastyczne. Funkcje użytkowe dotyczą ekonomicznego i korzystnego dla człowieka oświetlenia wnętrz urbanistycznych, jak również wykorzystania energii cieplnej słońca dla potrzeb budynków. Naturalne oświetlenie najlepiej odpowiadają zdrowiu fizycznemu i psychicznemu człowieka. Należy jednak pamiętać, że latem, w okresach silnego nasłonecznienia, może on szukać...
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Architektura a dekonstrukcja. Przypadek Petera Eisenmana i Bernarda Tschumiego
PublikacjaArchitecture and Deconstruction Case of Peter Eisenman and Bernard Tschumi Introduction Towards deconstruction in architecture Intensive relations between philosophical deconstruction and architecture, which were present in the late 1980s and early 1990s, belong to the past and therefore may be described from a greater than...