Filtry
wszystkich: 2601
wybranych: 2177
-
Katalog
- Publikacje 2177 wyników po odfiltrowaniu
- Czasopisma 219 wyników po odfiltrowaniu
- Konferencje 3 wyników po odfiltrowaniu
- Osoby 29 wyników po odfiltrowaniu
- Projekty 7 wyników po odfiltrowaniu
- Laboratoria 1 wyników po odfiltrowaniu
- Zespoły Badawcze 1 wyników po odfiltrowaniu
- Kursy Online 34 wyników po odfiltrowaniu
- Wydarzenia 2 wyników po odfiltrowaniu
- Dane Badawcze 128 wyników po odfiltrowaniu
Filtry wybranego katalogu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: 2D molecular descriptors
-
Budowa repozytorium trójwymiarowych póz postaci i metoda estymacji pozy na podstawie obserwacji 2D
PublikacjaW referacie przedstawiono metodykę badania algorytmów estymacji układu ciała człowieka w przestrzeni trójwymiarowej na podstawie pojedynczej obserwacji dwuwymiarowej - zdjęcia lub obrazu z kamery. Opisano sposób tworzenia danych odniesienia, zorganizowanych w formie bazy danych zsynchronizowanych nagrań wizyjnych oraz trójwymiarowych danych ruchu. W celu badania algorytmów estymacji pozy wykorzystano trójwymiarowy model ciała ludzkiego...
-
Inverse method for 2D viscous flow design problem using stream-function coordinates for axisymmetric model
PublikacjaOpracowano metodę odwrotną dla przepływów lepkich nieściśliwych w osiowosymetrycznej konfiguracji. Użyto współrzędnych funkcji prądu mających tą właściwość, iż możliwe jest zastapienie jednej współrzędnej geometrycznej zmienną zależną od prędkości przepływu. W związku z czym możliwe jest rozwiązanie zadania projektowego. Metodę rozwiązano numerycznie dla przypadku testowego jak i pokazano możliwości metody dla bardziej skomplikowanego...
-
Nonlinear FEM 2D failure onset prediction of composite shells based on 6-parameter shell theory
PublikacjaWithin the framework of the nonlinear 6-parameter shell theory with the drilling rotation and asymmetric stress measures, the modifications of Tsai-Wu and Hashin laminate failure initiation criteria are proposed. These improvements enable to perform first ply failure estimations taking into account the non-symmetric stress measures. In order to check the validity of the proposed criteria, finite element analyses are performed with...
-
Vision-based parking lot occupancy evaluation system using 2D separable discrete wavelet transform
PublikacjaA simple system for rough estimation of the occupancy of an ad-hoc organized parking lot is presented. A reasonably simple microprocessor hardware with a low resolution monochrome video camera observing the parking lot from the location high above the parking surface is capable of running the proposed 2-D separable discrete wavelet transform (DWT)-based algorithm, reporting the percentage of the observed parking area occupied by...
-
Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
Publikacja -
Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublikacjaNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
-
Are the short cationic lipopeptides bacterial membrane disruptors? Structure-Activity Relationship and molecular dynamic evaluation
PublikacjaShort cationic lipopeptides are amphiphilic molecules that exhibit antimicrobial activity mainly against Grampositives. These compounds bind to bacterial membranes and disrupt their integrity. Here we examine the structure-activity relation (SAR) of lysine-based lipopeptides, with a prospect to rationally design more active compounds. The presented study aims to explain how antimicrobial activity of lipopeptides is affected by...
-
Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublikacjaOsmolytes 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...
-
Molecular transformation of dissolved organic matter in manganese ore-mediated constructed wetlands for fresh leachate treatment
PublikacjaThe organic matter (OM) and nitrogen in Fresh leachate (FL) from waste compression sites pose environmental and health risks. Even though the constructed wetland (CW) can efficiently remove these pollutants, the molecular-level transformations of dissolved OM (DOM) in FL remain uncertain. This study reports the molecular dynamics of DOM and nitrogen removal during FL treatment in CWs. Two lab-scale vertical-flow CW systems were...
-
Computational Study of Molecular Interactions in ZnCl2(urea)2 Crystals as Precursors for Deep Eutectic Solvents
PublikacjaDeep eutectic solvents (DESs) are now enjoying an increased scientific interest due to their interesting properties and growing range of possible applications. Computational methods are at the forefront of deciphering their structure and dynamics. Type IV DESs, composed of metal chloride and a hydrogen bond donor, are among the less studied systems when it comes to their understanding at a molecular level. An important example...
-
Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublikacjaC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
-
Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties
PublikacjaABSTRACT: The first hyperpolarizability of two series of moleculeswith bent-shaped structures has been calculated at the ab initio level.The two series consist of carboxyl derivatives for which somemolecules are known to exhibit banana phases and of their sulfinatehomologues that have not been synthesized yet. The final purpose isto reveal the relevance or not in synthesizing these latter molecules.The strategy is based on reporting...
-
Molecular dynamics simulations reveal the balance of forces governing the formation of a guanine tetrad—a common structural unit of G-quadruplex DNA
PublikacjaG-quadruplexes (G4) are nucleic acid conformations of guanine-rich sequences, in which guanines are arranged in the square-planar G-tetrads, stacked on one another. G4 motifs form in vivo and are implicated in regulation of such processes as gene expression and chromosome maintenance. The structure and stability of various G4 topologies were determined experimentally; however, the driving forces for their formation are not fully...
-
Collagen Type II—Chitosan Interactions as Dependent on Hydroxylation and Acetylation Inferred from Molecular Dynamics Simulations
PublikacjaChitosan–collagen blends have been widely applied in tissue engineering, joints diseases treatment, and many other biomedical fields. Understanding the affinity between chitosan and collagen type II is particularly relevant in the context of mechanical properties modulation, which is closely associated with designing biomaterials suitable for cartilage and synovial fluid regeneration. However, many structural features influence...
-
Palladium versus Platinum: The Metal in the Catalytic Center of a Molecular Photocatalyst Determines the Mechanism of the Hydrogen Production with Visible Light
PublikacjaTo develop highly efficient molecular photocatalysts for visible light-driven hydrogen production, a thorough understanding of the photophysical and chemical processes in the photocatalyst is of vital importance. In this context, in situ X-ray absorption spectroscopic (XAS) investigations show that the nature of the catalytically active metal center in a (N^N)MCl2 (M=Pd or Pt) coordination sphere has a significant impact on the...
-
Encapsulation of an anticancer drug Isatin inside a host nano-vehicle SWCNT: a molecular dynamics simulation
PublikacjaThe use of carbon nanotubes as anticancer drug delivery cargo systems is a promising modality as they are able to perforate cellular membranes and transport the carried therapeutic molecules into the cellular components. Our work describes the encapsulation process of a common anticancer drug, Isatin (1H-indole-2,3-dione) as a guest molecule, in a capped single-walled carbon nanotube (SWCNT) host with chirality of (10,10). The...
-
Molecular Characterisation of Uterine Endometrial Proteins during Early Stages of Pregnancy in Pigs by MALDI TOF/TOF
Publikacja -
Role of electronic correlations in the transport characteristics of molecular junctions
Publikacja -
Molecular factors involved in the development of diabetic foot syndrome.
Publikacja -
Plasma Treatment as an Unconventional Molecular Magnet Engineering Method
Publikacja -
Molecular diagnosis in type I epithelial ovarian cancer
Publikacja -
An efficient molecular docking using conformational space annealing
Publikacja -
Lipid-protein interactions in membranes: a molecular modelling study
Publikacja -
Reply to “Comment on ‘Molecular Origin of Anticooperativity in Hydrophobic Association'”
Publikacja -
Molecular dynamics simulations of ultraprecision machining of fcc monocrystals
PublikacjaArtykuł zawiera wyniki wielkoskalowych symulacji dynamiczno-molekularnych ultraprecyzyjnego skrawania monokryształów metali niedeformowalnym narzędziem. Zmiennymi parametrami symulacji były: szybkość i głębokość skrawania, temperatura, orientacja krystalograficzna skrawanego kryształu oraz kształt narzędzia.Analizie poddano zmiany strukturalne w obrabianym materiale.
-
Shape resonance of the ethylene anion stabilized in a molecular trap
Publikacja -
Low-Molecular-Weight Aldehyde Inhibitors of Cathepsin G
Publikacja -
No relationship between the digit ratios (2D:4D) and salivary testosterone change: Study on men under an acute exercise
Publikacja -
H-2D products do not affect lysis of Kk target cells by Kk-specific cytotoxic T cells
Publikacja -
Ultrafast self-expanded reduced graphene oxide and 2D MoS2 based films as anode in Li-ion battery
Publikacja -
Crystal Growth, Structure, and Magnetism of the 2D Spin 1/2 Triangular Lattice Material Rb3Yb(PO4)2
PublikacjaThe single-crystal growth, crystal structure, heat capacity, and anisotropic magnetization characterization of Rb3Yb- (PO4)2, a Yb-based triangular lattice material, are presented. Single-crystal X-ray diffraction shows that Rb3Yb(PO4)2 exhibits [Yb(PO4)]∞ layers, with the Yb in an ordered plane of equilateral triangles. One phosphate group oxygen that is not a near neighbor of the magnetic Yb displays positional disorder. The...
-
Virulence, antifungal susceptibility and molecular mechanisms of echinocandin resistance among Candida isolates recovered from clinical specimens
PublikacjaFungi of the genus Candida belong to the natural microflora of healthy individuals. However, they can also be a cause of opportunistic infections especially among patients with an impaired immune system. The first line therapy of Candida infections is based on triazoles. However, in recent years there an increase of azole resistant Candida spp., in particular C. glabrata and C. krusei, has been observed. For this reason, echinocandin...
-
Molecular basis of the low activity of antitumor anthracenediones, mitoxantrone and ametantrone, in oxygen radical generation catalyzed by NADH dehydrogenase. Enzymatic and molecular modelling studies
PublikacjaSyntetyczne antracenodionowe leki przeciwnowotworowe, w przeciwieństwie do antybiotyków antracyklinowych, charakteryzują się słabym wytwarzaniem wolnych rodników w układach z dehydrogenazą NADH. Wyniki prezentowane w artykule wskazują, że ani potencjał redukcyjny, ani konformacja łańcuchów bocznych, ani energie orbitali granicznych (LUMO i HOMO) nie determinują zdolności antracenedionów do stymulacji wytwarzania reaktywnych form...
-
Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
Publikacja -
Graph Neural Networks and Structural Information on Ionic Liquids: A Cheminformatics Study on Molecular Physicochemical Property Prediction
PublikacjaIonic liquids (ILs) provide a promising solution in many industrial applications, such as solvents, absorbents, electrolytes, catalysts, lubricants, and many others. However, due to the enormous variety of their structures, uncovering or designing those with optimal attributes requires expensive and exhaustive simulations and experiments. For these reasons, searching for an efficient theoretical tool for finding the relationship...
-
Electron-Induced Decomposition of Uracil-5-yl O-(N,N-dimethylsulfamate): Role of Methylation in Molecular Stability
PublikacjaThe incorporation of modified uracil derivatives into DNA leads to the formation of radical species that induce DNA damage. Molecules of this class have been suggested as radiosensitizers and are still under investigation. In this study, we present the results of dissociative electron attachment to uracil-5-yl O-(N,N-dimethylsulfamate) in the gas phase. We observed the formation of 10 fragment anions in the studied range of electron...
-
Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublikacjaAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
-
Novel 1,2,3-Triazole Derivatives as Mimics of Steroidal System—Synthesis, Crystal Structures Determination, Hirshfeld Surfaces Analysis and Molecular Docking
PublikacjaHerein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate...
-
Digit ratio (2D:4D) does not correlate with daily 17β‐estradiol and progesterone concentrations in healthy women of reproductive age
Publikacja -
Molecular-dynamics simulation of clustering processes in sea-ice floes
Publikacja -
Molecular Determinants of Proton Transfer in ATP Synthase FO Complex
Publikacja -
Current molecular methods for the detection of hepatitis B virus quasispecies
Publikacja -
Current rectification in molecular junctions produced by local potential fields
Publikacja -
Functionalized polypyrroles. New molecular materials for electrocatalysis and related applications
Publikacja -
Raman spectroscopy analysis of molecular configuration forms of the macular xanthophylls
Publikacja -
Porphyrazines as Molecular Scaffolds: Flexible Syntheses of Novel Multimetallic Complexes
Publikacja -
Molecular Modeling of Interaction of the Vasopressin Analogs with Vasopressin and Oxytocin Receptors
Publikacja -
FT-IR studies of molecular interactions in formamide-methanol mixtures
PublikacjaTechniką ATR zmierzono widma FT-IR roztworów metanolu(MeOH) i formamidu(FA) w całym zakresie ich składu. Przeprowadzono analizę faktorową widm, która wykazała obecność dwóch kompleksów molekularnych matanolu z formamidem. Na podstawie profilów stężeniowych indywiduów absorbujących wyznaczono średni skład kompleksów w zależności od składu mieszaniny. Przeprowadzono również analizę pasma CO formamidu metodą widm różnicowych. Wyniki...
-
Molecular interaction sensors: a new detector platform for separation methods
PublikacjaPotencjometria jest nową metodą detekcji dla chromatografii cieczowej (LC)i elektroforezy kapilarnej (CE). Zastosowanie potencjometrii dla chromatograficznych technik wynika z faktu, że sygnał z detektora jest zależny od stanu rozdzielenia analitów nad pokryciem sensora i od rodzaju eluentu. Rozdzielenie analitu powoduje zmiany potencjału, a zmiany te można zaklasyfikować jako potencjometryczne. Do opisu ilościowego potrzebny jest...
-
Molecular Dynamics of a Vasopressin V2 Receptor in a Phospholipid Bilayer Membrane
Publikacja