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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Stream Reasoning to Improve Decision-Making in Cognitive Systems
PublicationABSTRACT Cognitive Vision Systems have gained a lot of interest from industry and academia recently, due to their potential to revolutionize human life as they are designed to work under complex scenes, adapting to a range of unforeseen situations, changing accordingly to new scenarios and exhibiting prospective behavior. The combination of these properties aims to mimic the human capabilities and create more intelligent and efficient...
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Innovative Research Into Road Restraint Systems
PublicationKey to understanding the needs and building road infrastructure management tools to prevent and mitigate run-off-road accidents is to identify hazards and their sources which are a result of wrong design, construction, installation and maintenance of road restraint systems [1]. Building such tools requires advanced studies with field tests, simulations and models to demonstrate the effects of selected parameters on road user safety...
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Determination of long-chain aldehydes using a novel quartz crystal microbalance sensor based on a biomimetic peptide
PublicationThere is an increasingly popular trend aimed at improvement of fundamental metrological parameters of sensors via implementation of materials mimicking biological olfactory systems. This study presents investigation on usefulness of the peptide mimicking HarmOBP7 region as a receptor element of the piezoelectric sensor for selective analysis of long-chain aldehydes. Identification of odorant binding proteins creates new possibilities...
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Image Representation for Cognitive Systems Using SOEKS and DDNA: A Case Study for PPE Compliance
PublicationCognitive Vision Systems have gained significant interest from academia and industry during the past few decade, and one of the main reasons behind this is the potential of such technologies to revolutionize human life as they intend to work under complex visual scenes, adapting to a comprehensive range of unforeseen changes, and exhibiting prospective behavior. The combination of these properties aims to mimic the human capabilities...
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Electrodes criticality: the impact of CRMs in the leachate electrochemical oxidation
Publication. Landfill leachate possesses high concentrations of ammonia, micropollutants, and heavy metals, and are characterised for low biodegradability. For this reason, conventional treatment technologies may result ineffective for complete pollutant removal. Electrochemical oxidation allows most of the of recalcitrant pollutants to be oxidised effectively within an easy operational and acceptable retention time, without the need to provide...
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Trophic Transfer of Mercury in a Temperate Marine Food Web, Southern Baltic Sea
PublicationMercury (Hg) is considered to be one of the most dangerous global environmental pollutants. The toxicity and bioavailabilityof Hg depend on its chemical form, and the greatest hazard is posed by the organomercurial compounds. Hg is introduced into the human body primarily through the consumption of fish and seafood. Despite numerous studies on Hg in marine organisms, there is still a gap in the knowledge on Hg uptake and...
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Biomimetic zinc(II) and cobalt(II) complexes with tri-tert-butoxysilanethiolate and imidazole ligands - structural and spectroscopic studies.
PublicationNowe heteroleptyczne kompleksy tri-tert-butoksysilanotiolanowe Zn(II) i Co(II) z dodatkowymi ligandami imidazolowymi zostały scharakteryzowane strukturalnie i spektralnie. Otrzymano kompleksy o różnych centrach koordynacji w zależności od ligandów imidazolowych. Dla jonów Co(II)otrzymano kompleksy o rdzeniach: NOS2 (z cząsteczką metanolu jako O-donorowy ligand) w związku 2', NO2S2 w 2'', N2S2 w 1, zaś w przypadku jonów Zn(II):...
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A Robust Random Forest Model for Classifying the Severity of Partial Discharges in Dielectrics
PublicationPartial Discharges (PDs) are a common source of degradation in electrical assets. It is essential that the extent of the deterioration level of insulating medium is correctly identified, to optimize maintenance schedules and prevent abrupt power outages. Temporal PD signals received from damaged insulation, collected through the IEC-60270 method is the gold standard for PD detection. Temporal signals may be transformed to the frequency...
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Optimization of vortex-assisted supramolecular solvent-based liquid liquid microextraction for the determination of mercury in real water and food samples
PublicationA novel method was developed for sample preparation for spectrophotometric determination of Hg(II) in water and food samples. The method was based on vortex-assisted supramolecular solvent-assisted liquid-liquid microextraction (VA-SUPRASs-LLME). Analytical parameters such as pH, chelating agent, solvent type and volume, vortex time and salting out effect were optimized. Surface and normal probability plots were drawn for the variables...
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Structural and dynamic changes adopted by EmrE, multidrug transporter protein—Studies by molecular dynamics simulation
PublicationEmrE protein transports positively charged aromatic drugs (xenobiotics) in exchange for two protons and thus provides bacteria resistance to variety of drugs. In order to understand how this protein may recognize ligands, the monomer and asymmetric apo-form of the EmrE dimer embedded in a heterogeneous phospholipid (POPE + POPG) membrane were studied by molecular dynamics simulations. Dimer is regarded as a functional form of the...
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Intercalation complex of imidazoacridinone C-1311, a potential anticancer drug, with DNA helix d(CGATCG)2: stereostructural studies by 2D NMR spectroscopy.
PublicationImidazoacridinone C-1311 (Symadex®) is a powerful antitumor agent, which successfully made its way through the Phase I clinical trials and has been recommended for Phase II few a years ago. It has been shown experimentally that during the initial stage of its action C-1311 forms a relatively stable intercalation complex with DNA, yet it has shown no base-sequence specificity while binding to DNA. In this paper, the d(CGATCG)2:C-1311...
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New pathways for functionalization of phosphorus ligands
PublicationThe presented dissertation consistsof two main partsand focuses on the synthesis and characterization of new low-valent phosphorus compounds. Thesestudies have already been fully described in three JCR-journals. The first partdescribes the utilization ofselectedphosphanylphosphinidene transition metal complexes as a source of diversified phosphorus ligands. For thispurposethree complexes...
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Optimum shapes and dimensions of rubber bumpers in order to reduce structural pounding during seismic excitations
PublicationLarge displacement of structures observed during seismic excitations may lead to collisions between two adjacent, insufficiently-separated buildings and may result in major damages of both of them. In many building codes, appropriate equations or approximately recommended distances between structures in order to avoid pounding hazard have been introduced. Unfortunately, further, more detailed considerations show that safety situation...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublicationF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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N-doped carbon nanospheres as selective fluorescent probes for mercury detection in contaminated aqueous media: chemistry, fluorescence probing, cell line patterning, and liver tissue interaction
PublicationA precise nano-scale biosensor was developed here to detect Hg2+ in aqueous media. Nitrogen-doped carbon nanospheres (NCS) created from the pyrolysis of melamine–formaldehyde resin were characterized by FESEM, XRD, Raman spectra, EDS, PL, UV–vis spectra, and N2 adsorption–desorption, and were used as a highly selective and sensitive probe for detecting Hg2+ in aqueous media. The sensitivity of NCS to Hg2+ was evaluated by photoluminescence...
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IoT for healthcare applications
PublicationThis chapter summarizes IRACON contributions related to the application of IoT in healthcare. It consists of the following three sections. Section 8.1 presents the measurement campaigns and the related statistical analysis to obtain various channel models for wearable and implantable devices. In addition, the importance of physical human-body phantoms used for channel, Specific Absorption Rate (SAR), and Electromagnetic (EM) exposure...
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Impact of Urbanization on Stormwater Runoff from a Small Urban Catchment: Gdańsk Małomiejska Basin Case Study
PublicationThis paper deals with the impact of different forms of urbanization on the basin outflow. The influence of changes in land cover/use, drainage system development, reservoirs, and alternative ways of stormwater management (green roofs, permeable pavements) on basin runoff was presented in the case of a small urban basin in Gdańsk (Poland. Seven variants of area development (in the period of 2000-2012) – three historical and four...
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Point cloud in archaeological and historical survey
PublicationIn the last decade the potential of using the point clouds in archaeological research has been noted. Therefore, a number of guidelines concerning aspects of data acquisition (resolution and format) were developed. They also included the way of searching the imaged area to identify archaeological and historical cultural heritage sites. The purpose of this research was to analyze the point cloud for selected woodland survey. Forest...
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Estimation of Average Speed of Road Vehicles by Sound Intensity Analysis
PublicationConstant monitoring of road traffic is important part of modern smart city systems. The proposed method estimates average speed of road vehicles in the observation period, using a passive acoustic vector sensor. Speed estimation based on sound intensity analysis is a novel approach to the described problem. Sound intensity in two orthogonal axes is measured with a sensor placed alongside the road. Position of the apparent sound...
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Analiza strukturalna silanotiolanów : wpływ centrów kwasowych na zmiany w układzie wiązań SI-O-C oraz SI-S grupy sialkoksysilanotiolanowej w ciele stałym / J. Chojnacki.
PublicationW pracy przedstawiono wyniki badań strukturalnych silanotiolanów metali. Wyniki pochodzące z rentgenowskiej analizy strukturalnej zostały zinterpretowane w oparciu o rezultaty obliczeń kwantowo-mechanicznych. Wyznaczono 46 nowych struktur rentgenowskich silanotiolanów i przeanalizowano je łącznie z wynikami badań strukturalnych innych autorów. Zebrano i usystematyzowano wyniki rentgenowskiej analizy strukturalnej dla wszystkich...
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Genetic and biochemical determinants of serum concentrations of monocyte chemoattractant protein-1, a potential neural tube defect risk factor
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Ischemic stroke in general practice - risk factors, prognosis - prospective single center study
PublicationBackground. Ischemic stroke is one of the leading causes of death and disability in Poland, in the European Union and in the United States. Awareness related to the risk factors, particularly the modifiable ones, is of crucial importance in general practice and may improve early and long-term prognoses. Objectives. The aim of this study was to assess the risk factors and half-year survival rate in patients with ischemic stroke...
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Detection of Toxoplasma gondii oocysts in environmental samples
PublicationToxoplasma gondii is an obligate intracellular parasite that has capacity to infect warm-blooded animals. Human toxoplasmosis is usually asymptomatic, whereas severe complications may occur in immunocompromised patients (e.g. AIDS) or in case of congenitalinfection. One of the sources of acquiring human toxoplasmosis is ingestion of T. gondii oocysts. It is known that newly infected cats can shed millions of oocysts into the environment,...
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Long-Term Stability of Benzodiazepines and Z-Hypnotic Drugs in Blood Samples Stored at Varying Temperatures
PublicationBenzodiazepines (BZDs) and Z-drugs are among the most commonly prescribed pharmaceuticals in the world and are considered standard care for various mental illnesses and for treatment of sleeping and anxiety disorders, alcohol withdrawal, muscle spasms and epilepsy. Some BZDs are not allowed as pharmaceuticals in many countries, and they are used as "designer benzodiazepines" (DBZDs). All these compounds are typically screened in...
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Comparison of the Efficiency of Deammonification under Different DO Concentrations in a Laboratory-Scale Sequencing Batch Reactor
PublicationThe efficiency of deammonification depends on the cooperation of ammonium oxidizing bacteria and archaea (AOB/AOA), anaerobic ammonium oxidizing bacteria (AnAOB) and the effective suppression of nitrite oxidizing bacteria (NOB) that compete with AnAOB for nitrite (NO2 -N). One of the effective NOB suppression strategies is intermittent aeration. However, it is important to have a good understanding of the optimum dissolved oxygen...
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Identification of Shift in Sowing and Harvesting Dates of Rice Crop (L. Oryza sativa) through Remote Sensing Techniques: A Case Study of Larkana District
PublicationThe present study aimed to determine the impact of climate variability on rice crops in terms of sowing and harvesting dates and crop period. The identification of sowing and harvesting dates were spotted by mask identification, variations in land surface temperature (LST) on a temporal scale in the respective months, and a field-level social inquiry. The study was conducted during a time period (1994–2017), in which geo-referenced...
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Future of nature, our future. A preregistered report on future time perspective, social value orientation, and pro-environmental outcomes based on data from Poland and Sweden
PublicationIntroduction: The objective of the study was to examine the role of social value orientation and future time perspective to account for individual differences in pro-environmental behaviors, intentions, and opinions about the link between pro-environmental action and pandemic threat (three separate models) in Polish and Swedish samples expected to differ in rate of pro-environmental behaviors (higher in Sweden). We hypothesized...
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Human poverty - measuring relative deprivation from basic achievements: a comparative study for 144 countries over the period 1990-2010
PublicationPoverty – differently defined and measured – still remains one the crucial parts of the world development debate. It`s broadly perceived as multidimensional phenomenon which deprives people from basic capabilities and freedoms, limits their opportunity to educate and fully participate in the labor market contributing to overall country`s socioeconomic performance. Referring to seminal works of Sen and many others(see e.g. Morris...
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A modern solid waste management strategy – the generation of new by-products
PublicationTo benefit the environment and society, EU legislation has introduced a ‘zero waste’ strategy, in which waste material should be converted to resources. Such legislation is supported by the solid waste hierarchy concept, which is a set of priorities in waste management. Under this concept, municipal solid waste plants (MSWPs) should be equipped with sorting and recycling facilities, composting/incineration units and landfill prisms...
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On Memory-Based Precise Calibration of Cost-Efficient NO2 Sensor Using Artificial Intelligence and Global Response Correction
PublicationNitrogen dioxide (NO2) is a prevalent air pollutant, particularly abundant in densely populated urban regions. Given its harmful impact on health and the environment, precise real-time monitoring of NO2 concentration is crucial, particularly for devising and executing risk mitigation strategies. However, achieving precise measurements of NO2 is challenging due to the need for expensive and cumbersome equipment. This has spurred...
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Statistical Data Pre-Processing and Time Series Incorporation for High-Efficacy Calibration of Low-Cost NO2 Sensor Using Machine Learning
PublicationAir pollution stands as a significant modern-day challenge impacting life quality, the environment, and the economy. It comprises various pollutants like gases, particulate matter, biological molecules, and more, stemming from sources such as vehicle emissions, industrial operations, agriculture, and natural events. Nitrogen dioxide (NO2), among these harmful gases, is notably prevalent in densely populated urban regions. Given...
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Polyurethanes Crosslinked with Poly(vinyl alcohol) as a Slowly-Degradable and Hydrophilic Materials of Potential Use in Regenerative Medicine
PublicationNovel, slowly-degradable and hydrophilic materials with proper mechanical properties and surface characteristics are in great demand within the biomedical field. In this paper, the design, synthesis, and characterization of polyurethanes (PUR) crosslinked with poly(vinyl alcohol) (PVA) as a new proposition for regenerative medicine is described. PVA-crosslinked PURs were synthesized by a two-step polymerization performed in a solvent...
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Activity of isavuconazole and other triazole derivatives against clinical isolates of Aspergillus fumigatus
PublicationAspergillus fumigatus is the most frequent pathogen of the genus Asperillus, which is highly susceptible to triazole derivatives, especially to isavuconazole and voriconazole. Many countries face a growing problem of infections due to A. fumigatus showing acquired resistance to one or several triazoles. In medical centres, monitoring the susceptibility of isolated Aspergillus spp. is recommended. The aim of this study was to collect...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Carboxylic acids as efficient corrosion inhibitors of aluminium alloys in alkaline media
PublicationThe efficiency of AA5754 aluminium alloy corrosion inhibition achieved with maleic, malic, succinic, tartaric, citric, tricarballylic acids and serine in alkaline environment (pH 11) was examined. Selected corrosion inhibitors are characterized by different numbers and distribution of carbonyl and hydroxyl groups within their molecules. We have proposed and verified a novel approach for determining the adsorption isotherms based...
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Mechanochemical Energy Transduction during the Main Rotary Step in the Synthesis Cycle of F1-ATPase
PublicationF1-ATPase is a highly efficient molecular motor that can synthesize ATP driven by a mechanical torque. Its ability to function reversibly in either direction requires tight mechanochemical coupling between the catalytic domain and the rotating central shaft, as well as temporal control of substrate binding and product release. Despite great efforts and significant progress, the molecular details of this synchronized and fine-tuned...
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Small Polymeric Toys Placed in Child-Dedicated Chocolate Food Products—Do They Contain Harmful Chemicals? Examination of Quality by Example of Selected VOCs and SVOCs
PublicationThis study was focused on child-dedicated chocolate food products that contain a plastic package with a small toy inside (also known as chocolate eggs). Three types of these products that are commercially available on the Polish market, with different prices, chocolate composition, and main types of polymers used in the toy manufacturing process, were investigated. The polymers were identified using Fourier-transform infrared (FT-IR)...
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ANTYGENY REKOMBINANTOWE W DIAGNOSTYCE SEROLOGICZNEJ BORELIOZY
PublicationBorelioza jest najczęstszą chorobą odkleszczową dotykającą mieszkańców półkuli północnej. Chorobę tę wywołują bakterie zakwalifikowane do grupy Borrelia burgdorferi sensu lato. Współcześnie podstawą diagnostyki laboratoryjnej boreliozy jest dwustopniowe badanie serologiczne. Pierwszym etapem jest test immunoenzymatyczny (ELISA), jeżeli wynik badania jest dodatni lub wątpliwy jako test potwierdzający stosuje się technikę Western...
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Metoda wykrywania anomalii w wybranych modelach systemów informatycznych
PublicationW pracy zaproponowano nową metodę inspekcji ukierunkowaną na wykrywanie defektów w diagramach UML powstających we wczesnych etapach procesu wytwarzania oprogramowania. Mechanizm detekcji defektów został oparty na pomyśle wykorzystania podejścia HAZOP (ang. Hazard and Operability Study) znanego z dziedziny systemów związanych z bezpieczeństwem. Podstawowymi elementami tego mechanizmu są systematyka procesu kontroli i wykrywania...
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Fatigue and burnout in police officers: the mediating role of emotions
PublicationPurpose – The policing profession is associated with psychosocial hazard. Fatigue and burnout often affect police officers, and may impair the functioning of the organization and public safety. The relationship between fatigue and burnout may be modified by job-related emotions. While negative emotions have been extensively studied, the role of positive emotions at work is relatively less known. Additionally, there is insufficient...
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3-MCPD: A worldwide problem of food chemistry
Publication3-MCPD is a heat-induced food contaminant which has been widely investigated for decades. This paper presents an overview of current knowledge about 3-MCPD including its formation routes, occurrence in various foodstuffs, analytical approach, toxicological aspects and future research perspectives. So far 3-MCPD was determined in its free and bound form in thermally-treated foods, edible oils and fats, and infant foods including...
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The role of glucuronidation in drug resistance
PublicationThe final therapeutic effect of a drug candidate, which is directed to a specific molecular target strongly depends on its absorption, distribution, metabolism and excretion (ADME). The disruption of at least one element of ADME may result in serious drug resistance. In this work we described the role of one element of this resistance: phase II metabolism with UDP-glucuronosyltransferases (UGTs). UGT function is the transformation...
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Crystal and electronic structures of Ni(II) silanethiolates containing flexible diamine ligands
PublicationFive nickel(II) complexes containing aliphatic diamines and tri-tert-butoxysilanethiolate ligand have been synthesized for the purpose of studying their structural, spectral (IR, UV–Vis, HF EPR) and thermal properties. Complexes (1)–(5) have been prepared in high yield by reactions of [Ni{SSi(OtBu)3}2(NH3)(H2O)] with 1.3-propanediamine (L1), 1,6-hexanediamine (L2), or 1,7-heptanediamine (L3). The X-ray structures were determined...
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Optimization-based stacked machine-learning method for seismic probability and risk assessment of reinforced concrete shear walls
PublicationEfficient seismic risk assessment aids decision-makers in formulating citywide risk mitigation plans, providing insights into building performance and retrofitting costs. The complexity of modeling, analysis, and post-processing of the results makes it hard to fast-track the seismic probabilities, and there is a need to optimize the computational time. This research addresses seismic probability and risk assessment of reinforced...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublicationDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido ligands: a synthetic, structural, and spectroscopic study
PublicationWe report the first series of homoleptic phosphido iron complexes synthesized by treating either the β-diketiminato complex [(Dippnacnac)FeCl2Li(dme)2] (Dippnacnac = HC[(CMe)N(C6H3-2,6-iPr2)]2) or [FeBr2(thf )2] with an excess of phosphides R2PLi (R = tBu, tBuPh, Cy, iPr). Reaction outcomes depend strongly on the bulkiness of the phosphido ligands. The use of tBu2PLi precursor led to an anionic diiron complex 1 encompassing a planar...
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The impact of hydrological research, municipal authorities, and residents on rainwater management in Gdańsk (Poland) in the process of adapting the city to climate change
PublicationAim of the study The city of Gdańsk faces changing climatic conditions that result in a higher frequency of extreme weather events. In response to the increasingly frequent appearance of flash floods, scientific research was carried out on changes in the probability of the occurrence of maximum daily precipitation in Gdańsk. The purpose of this paper is to show the role of hydrological research (science), decisions of local authorities...