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Search results for: 2D molecular descriptors
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Implementacja zmodyfikowanej metody biliniowej 2D w elektronicznym systemie wbudowanym
PublicationPrzedstawiono implementację zmodyfikowanej metody biliniowej 2D diagnostyki sieci analogowych we wbudowanych mikrosystemach mieszanych sygnałowo sterowanych mikrokontrolerami. Metoda cechuje się prostym algorytmem diagnostycznym, który z powodzeniem można zaimplementować w 8-bitowych, powszechnie stosowanych mikrokontrolerach z interfejsem SPI, oraz nie wymaga nadmiernej rozbudowy mikrosystemu o część testującą (BIST). Zaletą metody...
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Descriptors to Predict Dye‐Sensitized Semiconductor Based Photocatalyst for Hydrogen Evolution Reaction
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Measurements of Subnanometer Molecular Layers
PublicationSelected methods of formation and detection of nanometer and subnanometer molecular layers were shown. Additionally, a new method of detection and measurement with subnanometer resolution of layers adsorbed or bonded to the gate dielectric of the ion selective field effect transistor (ISFET) was presented.
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Molecular Umbrella as A Nanocarrier for Antifungals
PublicationA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
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Quenching of bright and dark excitons via deep states in the presence of SRH recombination in 2D monolayer materials
PublicationTwo-dimensional (2D) monolayer materials are interesting systems due to an existence of optically non-active dark excitonic states. In this work, we formulate a theoretical model of an excitonic Auger process which can occur together with the trap-assisted recombination in such 2D structures. The interactions of intravalley excitons (bright and spin-dark ones) and intervalley excitons (momentum-dark ones) with deep states located...
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Copper-based 2D-coordination polymer as catalyst for allylation of aldehydes
PublicationA copper-tartrate, [Cu2(Tart)2(H2O)2]·4H2O, was synthesized at room temperature in aqueous media using copper chloride and D-tartaric acid. The compound crystallizes in the monoclinic system P21 space group and was characterized by infrared spectroscopy, thermogravimetry, X-ray powder diffraction and the results are in good agreement with the single crystal...
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Analysis of 2D Feature Spaces for Deep Learning-based Speech Recognition
Publicationconvolutional neural network (CNN) which is a class of deep, feed-forward artificial neural network. We decided to analyze audio signal feature maps, namely spectrograms, linear and Mel-scale cepstrograms, and chromagrams. The choice was made upon the fact that CNN performs well in 2D data-oriented processing contexts. Feature maps were employed in the Lithuanian word recognition task. The spectral analysis led to the highest word...
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Recent Applications of 1D GC-MS and 2D GC-MS in Foodomics Studies
PublicationGas chromatography coupled with mass spectrometry and food chemistry have been tightly linked since the 1960s. This setup is also an integral part of the omics studies when it comes to low mass metabolites. Therefore, the marriage of GC-MS and foodomics is obvious. Two-dimensional gas chromatography coupled with mass spectrometry fits perfectly within the latest trends in foodomics, since it is tailored for holistic food analysis....
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Analiza porównawcza 2D i 3D klasycznego i bezstykowego elektrycznego ogrzewania rozjazdów kolejowych
PublicationElektryczne ogrzewanie rozjazdów jest istotnym problemem technicznym i ekonomicznym. Z tych względów istnieje potrzeba prowadzenia badań w celu optymalizacji systemu ogrzewania rozjazdów kolejowych. W niniejszym artykule przedstawiono wyniki analizy numerycznej układów ogrzewania rozjazdów kolejowych metodą klasyczną oraz z zastosowaniem grzejników odizolowanych termicznie od stopki szyny. Przeprowadzono analizę 2D i 3D rozpatrywanych...
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Fracture Energy of Bonded Joints with 2D Elastic Adhesive Layer
PublicationWhen bonded joint is subjected to mode I fracture loading, the adhesive joints analytical solutions treats the adhesive layer, usually, as not existing or 1D Hooke elastic layer. In the case of 1D elastic layer, represented as Hookes spring element, is acting, only, in direction contrary to the applied load. Basing on the information yielded from sensitive laser profilometry technique, where deflections of bonded part of the joint...
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Albumin–Hyaluronan Interactions: Influence of Ionic Composition Probed by Molecular Dynamics
PublicationThe lubrication mechanism in synovial fluid and joints is not yet fully understood. Nevertheless, intermolecular interactions between various neutral and ionic species including large macromolecular systems and simple inorganic ions are the key to understanding the excellent lubrication performance. An important tool for characterizing the intermolecular forces and their structural consequences is molecular dynamics. Albumin...
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Molecular level interpretation of excess infrared spectroscopy
PublicationInfrared (IR) spectroscopy is an invaluable tool in studying intermolecular interactions in solvent mixtures. The deviation of the IR spectrum of a mixture from the spectra of its pure components is a sensitive measure of the non-ideality of solutions and the modulation of intermolecular interactions introduced by mutual influence of the components. Excess IR spectroscopy, based on the established notion of excess thermodynamic...
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EHD Flow Measured by 2D PIV in a Narrow Electrostatic Precipitator with Longitudinal Wire Electrode
PublicationIn this paper, results of the electrohydrodynamic (EHD) flow patterns in two narrow ESPs with longitudinally-to-flow wire electrode arepresented. The influence of the ESP geometry on the EHD flow generated in the ESP was investigated. The results obtained from 2-dimensional(2D) Particle Image Velocimetry (PIV) showed similarities and differences of the particle flow in the wire-plate and wire-cylinder type ESP.
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ADAPTIVE METHOD FOR THE SOLUTION OF 1D AND 2D ADVECTION-DIFFUSION EQUATIONS USED IN ENVIRONMENTAL ENGINEERING
PublicationThe paper concerns the numerical solution of one-dimensional (1D) and two-dimensional (2D) advection-diffusion equations. For the numerical solution of the 1D advection-diffusion equation a method, originally proposed for solution of the 1D pure advection equation, has been developed. A modified equation analysis carried out for the proposed method allowed increasing of the resulting solution accuracy and consequently, to reduce...
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublicationPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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0D, 1D, 2D molybdenum disulfide functionalized by 2D polymeric carbon nitride for photocatalytic water splitting
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EHD Flow Measured by 2D PIV in a Narrow Electrostatic Precipitator with Longitudinally-to-flow Wire Electrode
PublicationIn this paper, results of the electrohydrodynamic (EHD) flow patterns in two narrow ESPs with longitudinally-to-flow wire electrode are presented. The influence of the ESP geometry on the EHD flow generated in the ESP was investigated. The results obtained from 2 dimensional (2D) Particle Image Velocimetry (PIV) showed similarities and differences of the particle flow in the wire-plate and wire-cylinder type ESP.
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Hierarchical Estimation of Human Upper Body Based on 2D Observation Utilizing Evolutionary Programming and 'Genetic Memory'
PublicationNew method of the human body pose estimation based on single camera 2D observation is presented. It employs 3D model of the human body, and genetic algorithm combined with annealed particle filter for searching the global optimum of model state, best matching the object's 2D observation. Additionally, motion cost metric is employed, considering current pose and history of the body movement, favouring the estimates with the lowest...
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublicationA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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The effect of chitosan concentration and molecular weight on endotoxin content
Open Research DataThe dataset includes results to determine the effect of chitosan concentration and molecular weight on endotoxin content as well as the effect of purification methods. The endotoxin concentration was determined using the PyroGene Recombinant Factor C Endpoint Fluorescent Assay. Chitosan 0.6% in 0.1M glycolic acid from Chemat LMW, MMW, and HMW were used...
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Analysis of Floodplain Inundation Using 2D Nonlinear Diffusive Wave Equation Solved with Splitting Technique
PublicationIn the paper a solution of two-dimensional (2D) nonlinear diffusive wave equation in a partially dry and wet domain is considered. The splitting technique which allows to reduce 2D problem into the sequence of one-dimensional (1D) problems is applied. The obtained 1D equations with regard to x and y are spatially discretized using the modified finite element method with the linear shape functions. The applied modification referring...
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Molecular dynamics studies of polyurethane nanocomposite hydrogels
PublicationPolyurethane PEO-based hydrogels have a broad range of biomedical applicability. They are attractive for drug-controlled delivery systems, surgical implants and wound healing dressings. In this study, a PEO based polyurethane hydrogels containing Cloisite R 30B, an organically modified clay mineral, was synthesized. Structure of nanocomposite hydrogels was determined using XRD technique. Its molecular dynamics was studied by means...
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Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF4 and NaPF6
PublicationIn aqueous ionic solutions, both the structure and the dynamics of water are altered dramatically with respect to the pure solvent. The emergence of novel experimental techniques makes these changes accessible to detailed investigations. At the same time, computational studies deliver unique possibilities for the interpretation of the experimental data at the molecular level. Here, using molecular dynamics simulations, we demonstrate...
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Optimization of Hydrogen - Evolving Photochemical Molecular Devices
PublicationA molecular photocatalyst consisting of a RuII photocenter, a tetrapyridophenazine bridging ligand, and a PtX2 (X=Cl or I) moiety as the catalytic center functions as a stable system for light-driven hydrogen production. The catalytic activity of this photochemical molecular device (PMD) is significantly enhanced by exchanging the terminal chlorides at the Pt center for iodide ligands. Ultrafast transient absorption spectroscopy...
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Determination of LFER descriptors of 30 cations of ionic lquids - progress in understanding their molercular interaction potentials
PublicationW celu zrozumienia interakcji molekularnych trzydziestu kationów cieczy jonowych, zastosowano powszechnie znaną koncepcję liniowej zależności energii swobodnej (LFER). Deskryptory LFER dla nadmiarowej refrakcji molowej i objętości molowej, zostały obliczone in silico, natomiast kwasowość i zasadowość wiązań wodorowych, i polaryzowalność/dipoloarność kationów cieczy jonowych zostały oznaczone eksperymentalnie za pomocą wysokosprawnej...
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Heterojunction of (P, S) co-doped g-C3N4 and 2D TiO2 for improved carbamazepine and acetaminophen photocatalytic degradation
PublicationNovel photocatalysts of phosphorus and sulfur co-doped graphitic carbon nitride incorporated in 2D TiO2 structure were successfully fabricated and applied for solar-driven degradation of emerging pollutants from the group of pharmaceuticals not susceptible to biodegradation. The hybrid photocatalysts with different loadings of (P, S)-doped g-C3N4 were characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR),...
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Molecular Targets for Anticandidal Chemotherapy
PublicationA relatively small number of anticandidal chemotherapeutics used in clinical practice is at least in part consequence of a limited number of their molecular targets: ergosterol in the membrane, lanosterol demethylase, b(1!3) glucan synthase, and DNA/RNA biosynthesis. Much more potential novel targets have been revealed by the comparative genomic studies identifying essential genes unique for Candida albicans or resulted from recognition...
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Molecular Physics Reports
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The surface photoconductivity in molecular layers
PublicationW pracy przedstawiono rezultaty analizy fotoprądów powierzchniowych w cienkich warstwach tetracenu i pentacenu. W szczególności badano wpływ obecności defektów strukturalnych w warstwach na charakterystyki fotoprądów i transport nośników ładunku.
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Dipole matrix for the 2D inclusions close to circular
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Particle shape dependence in 2D granular media
PublicationParticle shape is a key to the space-filling and strength properties of granular matter. We consider a shape parameter eta describing the degree of distortion from a perfectly spherical shape. Encompassing most specific shape characteristics such as elongation, angularity and non-convexity, eta is a low-order but generic parameter that we used in a numerical benchmark test for a systematic investigation of shape dependence in sheared...
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2D lattice model for fracture in brittle materials
PublicationW artykule przedstawiono wyniki obliczeń propagacji rys w elementach betonowych przy zastosowaniu modelu dyskretnego opartego na ruszcie belkowym. Obliczenia wykonano dla różnych problemów brzegowych.
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Research 1: Heterojunction of (P, S) co-doped g-C3N4 and 2D TiO2 for improved carbamazepine and acetaminophen photocatalytic degradation
Open Research DataThe first research article consisted on the synthesis of phosphorus and sulfur co-doped graphitic carbon nitride incorporated in 2D TiO2 structure for solar-driven degradation of emerging pollutants from the group of pharmaceuticals not susceptible to biodegradation. The hybrid photocatalysts with different loadings of (P, S)-doped g-C3N4 were characterized...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublicationGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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Mesoscopic simulations of a fracture process in reinforced concrete beam in bending using a 2D coupled DEM/micro-CT approach
PublicationW tej pracy zbadano numerycznie w warunkach 2D złożony proces pękania w krótkiej prostokątnej belce betonowej wzmocnionej jednym prętem podłużnym (bez zbrojenia pionowego) i poddanej quasi-statycznemu zginaniu w trzech punktach. Krytyczne pęknięcie poprzeczne w belce spowodowało jej uszkodzenie podczas doświadczenia. Symulacje numeryczne przeprowadzono klasyczną metodą elementów dyskretnych (DEM). Przyjęto trójfazowy opis betonu:...
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MOLECULAR PHARMACEUTICS
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Evaluating experimental molecular physics studies of radiation damage in DNA*
PublicationThe field of Atomic and Molecular Physics (AMP) is a mature field exploring the spectroscopy, excitation, ionisation of atoms and molecules in all three phases. Understanding of the spectroscopy and collisional dynamics of AMP has been fundamental to the development and application of quantum mechanics and is applied across a broad range of disparate disciplines including atmospheric sciences, astrochemistry, combustion and environmental...
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Molecular properties with dual basis set methods
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublicationThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Molecular Recognition in Complexes of TRF Proteins with Telomeric DNA
PublicationTelomeres are specialized nucleoprotein assemblies that protect the ends of linear chromosomes. In humans and many other species, telomeres consist of tandem TTAGGG repeats bound by a protein complex known as shelterin that remodels telomeric DNA into a protective loop structure and regulates telomere homeostasis. Shelterin recognizes telomeric repeats through its two major components known as Telomere Repeat-Binding Factors, TRF1...
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Mechanism of Binding of Antifungal Antibiotic Amphotericin B to Lipid Membranes: An Insight from Combined Single-Membrane Imaging, Microspectroscopy, and Molecular Dynamics
PublicationAmphotericin B is a lifesaving polyene antibiotic used in the treatment of systemic mycoses. Unfortunately, the pharmacological applicability of this drug is limited because of its severe toxic side effects. At the same time, the lack of a well-defined mechanism of selectivity hampers the efforts to rationally design safer derivatives. As the drug primarily targets the biomembranes of both fungi and humans, new insights into the...
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npj 2D Materials and Applications
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Optimal asynchronous estimation of 2D Gaussian-Markov processes
PublicationW artykule rozważa się problem estymacji trajektorii dwuwymiarowych ciągłoczasowych procesów Gaussa-Markowa na podstawie zaszumionych pomiarów wykonywanych w nierównomiernie rozłożonych chwilach czasu. W przypadku takiego problemu, w każdym cyklu pracy algorytmu należy dokonać dyskretnoczasowej predykcji (analogicznie jak w przypadku filtru Kalmana). Niestety zadanie to może być złożone obliczeniowo. Aby rozwiązać ten problem,...
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Representative volume element in 2D for disks and in 3D for balls
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2D inverse solution for cone-shaped centrifugal compressor
PublicationWprowadzono stożkowy układ współrzędnych dla opisania obszaru wirnika sprężarki promieniowej. W takim układzie został sformułowany problem odwrotny. Oznacza to, że dla założonej jednej rodziny powierzchni prądu (S1) w formie powierzchni stożkowych druga rodzina (S2) jest znajdywana w drodze rozwiązania układu równań zachowania. Pokazano w jaki sposób rozwiązanie zależy od warunków brzegowych. Przedstawiona metoda jest przydatna...
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Molecular structures of two E-azobenzocrown ethers
PublicationRentgenowska analiza strukturalna monokryształów posłużyła do scharakteryzowania struktury izomerów E dwóch azobenzokoron: 13- i 16-członowej. Oba związki krystalizują w układzie jednoskośnym. W komórce elementarnej, w każdym przypadku znajdują się dwie niezależne cząsteczki, różniące się konformacją, szczególnie łańcucha eterowego. Porównując konformacje ''wolnych'' makrocykli z konformacjami ich kompleksów z jonami metali wskazano,...
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The effect of numerical 2D and 3D FEM element modelling on strain and stress distributions at laser weld notches in steel sandwich type panels
PublicationLike other means of transport, merchant ships face the problem of increasing requirements concerning the environment protection, which, among other issues, implies the reduction of fuel consumption by the ship. Here, the conventional approach which consists in making use of higher strength steels to decrease the mass of the ship hull can be complemented by the use of new steel structures of sandwich panel type. However, the lack...
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Molywood: streamlining the design and rendering of molecular movies
PublicationMotivation High-quality dynamic visuals are needed at all levels of science communication, from the conference hall to the classroom. As scientific journals embrace new article formats, many key concepts – particularly in structural biology – are also more easily conveyed as videos than still frames. Notwithstanding, the design and rendering of a complex molecular movie remain an arduous task. Here, we introduce Molywood, a robust...
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Explicit solvent repulsive scaling replica exchange molecular dynamics ( RS‐REMD ) in molecular modeling of protein‐glycosaminoglycan complexes
PublicationGlycosaminoglcyans (GAGs), linear anionic periodic polysaccharides, are crucial for many biologically relevant functions in the extracellular matrix. By interacting with proteins GAGs mediate processes such as cancer development, cell proliferation and the onset of neurodegenerative diseases. Despite this eminent importance of GAGs, they still represent a limited focus for the computational community in comparison to other classes...