Filters
total: 2601
-
Catalog
- Publications 2177 available results
- Journals 219 available results
- Conferences 3 available results
- People 29 available results
- Projects 7 available results
- Laboratories 1 available results
- Research Teams 1 available results
- e-Learning Courses 34 available results
- Events 2 available results
- Open Research Data 128 available results
displaying 1000 best results Help
Search results for: 2D molecular descriptors
-
Taxonomic Position and Phylogeny of the Genus Vargasiella (Orchidaceae, Vandoideae) Based on Molecular and Morphological Evidence
Publication -
Mechanisms of Plant Natural Immunity and the Role of Selected Oxylipins as Molecular Mediators in Plant Protection
Publication -
Cisplatin filled multiwalled carbon nanotubes – a novel molecular hybrid of anticancer drug container
Publication -
Pharmacological Profile and Molecular Modeling of Cyclic Opioid Analogues Incorporating Various Phenylalanine Derivatives
Publication -
THE EFFECT OF DIFFERENT MOLECULAR WEIGHTS OF CHITOSAN ON THE YIELD, QUALITY, AND HEALTH-PROMOTING PROPERTIES OF STRAWBERRIES
Publication -
Autofagia: mechanizm molekularny, apoptoza i nowotwory = Autophagy: molecular mechanism, apoptosis and cancer
PublicationW pracy omówiono molekularny mechanizm autofagii oraz najważniejsze szlaki sygnałowe uczestniczące w regulacji przebiegu tego procesu w komórkach nowotworowych. Omówiona została również dwojaka rola autofagii w procesie nowotworzenia oraz skutki zarówno indukcji, jak i inhibicji autofagii w terapii przeciwnowotworowej
-
Molecular dynamics study on the role of solvation water in the adsorption of hyperactive AFP to the ice surface
PublicationUsing computer simulations, the early stages of the adsorption of the CfAFP molecule to the ice surface were analyzed. We found that the ice and the protein interact at least as early as when the protein is about 1 nm away from the ice surface. These interactions are mediated by interfacial solvation water and are possible thanks to the structural ordering of the solvent. This ordering leads to positional preference of the protein...
-
Nanomechanical Properties of Metallic fcc Nanorods from Molecular Simulations with the Sutton-Chen Potential
Publication -
Assessment of Sewage Molecular Markers: Linear Alkylbenzenes in Sediments of an Industrialized Region in Peninsular Malaysia
PublicationIn this study, the use of linear alkylbenzenes (LABs) was employed to pinpoint the sources of human activity that cause detrimental impacts on the coastal environment and river ecosystems. LABs were detected using GC–MS in sediment samples assembled from Kim Kim River (KKR) and the Port Dickson coast (PDC). To assess the significance of variations in the distribution and concentrations of LABs across the sampling sites, this study...
-
Measurements of differential cross sections for elastic electron scattering in the backward direction by molecular oxygen.
PublicationZmierzono różniczkowe przekroje czynne na rozproszenie sprężyste elektronów na cząsteczkach tlenu w zakresie kątów rozproszenia 100-180 st., dla wybranych energii padających elektronów w przedziale 7-20eV. Do pomiarów wykorzystano metodę lokalnego pola magnetycznego.
-
TIME-OF-FLIGHT DIFFERENTIAL ELECTRON SCATTERING FROM MOLECULAR TARGETS: BENCHMARK CROSS SECTIONS
PublicationWe report time-of-flight differential cross section (DCS) measurements for the electron impact excitation transition in H2. In this work, agreement between available theory and experiment is excellent overall, and marks a transition in electron molecule scattering where differential scattering of excitation is found to be in such precise agreement. We also prove that the newly built apparatus can be used for accurate measurement...
-
Molecular aspects of biogenesis of Escherichia coli Dr Fimbriae: characterization of DraB-DraE complexes
PublicationHemaglutynina Dr uropatogennych szczepów Escherichia coli jest fimbrialnym homopolimerem zbudowanym z podjednostek białkowych DraE kodowanych przez operon dra. Operon dra zawiera geny draB i draC, kodujące białka homologiczne do białek (białko opiekuńcze-białko kanałotwórcze) zaangażowanych w procesie biogenezy struktur polimerycznych eksprymowanych powierzchniowo. Białko DraB jest jednym z białek periplazmatycznych, należącym...
-
Intelligent Systems in Molecular Biology
Conferences -
DNA Computing and Molecular Programming (International Meeting on DNA Computing and Molecular Programming)
Conferences -
Investigations of quasi-static vortex structures in 2D sand specimen under passive earth pressure conditions based on DEM and Helmholtz-Hodge vector field decomposition.
PublicationArtykuł przedstawia wyniki obliczeń quasi-statycznych struktur wirowych w 2-wymiarowej próbce piasku w warunkach pasywnego parcia gruntu. Zastosowano metodę elementów dyskretnych i dekompozycję Helmholtza-Hodge’a pola wektorowego. Stwierdzono bliską zależność między wirami a miejscem powstania strefy lokalizacji odkształceń stycznych.
-
User-assisted methodology targeted for building structure interpretable QSPR models for boosting CO2 capture with ionic liquids
PublicationTask-specific ionic liquid (IL) is an emerging class of compounds that may be environmentally friendly. Properly selected, these compounds may be green alternative to amine solutions and can replace them in post-combustion carbon dioxide (CO2) capture processes on an industrial scale. However, owing to the vast diversity of ions and their possible combinations, laboratory research is time consuming and expensive. Therefore, computational...
-
Retention modeling of some saccharides separated on an amino column.
PublicationUsing an amino column (Supelcosil LC-NH2) and different mixtures of acetonitrile-water, quantitative structure-retention relationship models are discussed. These models are based on computed molecular descriptors representing numerically structured features of some saccharides. The obtained results are underlining the lipophilicity/hydrophilicity balance, and how this is controlling the separation of the saccharides. The resulting...
-
Molecular basis for the DNA damage induction and anticancer activity of asymmetrically substituted anthrapyridazone PDZ-7
Publicationnthrapyridazones, imino analogues of anthraquinone, constitute a family of compounds with remarkable anti-cancer activity. To date, over 20 derivatives were studied, of which most displayed nanomolar cytotoxicity towards broad spectrum of cancer cells, including breast, prostate and leukemic ones. BS-154, the most potent derivative, had IC50 values close to 1 nM, however, it was toxic in animal studies. Here, we characterize another...
-
Selective adsorption of BTEX on calixarene-based molecular coordination network determined by 13C NMR spectroscopy
PublicationBenzene, toluene, ethylbenzene, and xylenes (BTEX), a class of volatile organic compounds, are harmful pollutants but also very important precursors in organic industrial chemistry. Among different approaches used for the BTEX treatment, the adsorption technology has been recognized as an efficient approach because it allows to recover and reuse both adsorbent and adsorbate. However, the selective adsorption of the components is...
-
Positional Scanning Identifies the Molecular Determinants of a High Affinity Multi-Leucine Inhibitor for Furin and PACE4
Publication -
Bacterial SSB-like proteins of family Deinococcaceae - indentification, isolation, obtaining, purification and molecular characteristic
PublicationWiększość poznanych białek SSB jest aktywna w formie homotetramerycznej. Od 2002 roku znane są białka organizmów ekstremofilnych. Scharakteryzowano białka mikroorganizmów rodziny Deinococaceae. Uzyskane termostabilne białka stanowią atrakcyjną alternatywę w stosunku do znanych białek SSB w metodach diagnostyki molekularnej, technikach biologii molekularnej i analityce.
-
Isolation and molecular characterization of Fowl adenovirus strains in Black grouse: First reported case in Poland
Publication -
Molecular dynamics study on the influence of C-terminal sugar substitution on dynamics and conformation of vancomycin derivatives
Publication -
Structure of the twist-bend nematic phase with respect to the orientational molecular order of the thioether-linked dimers
Publication -
Molecular dynamics simulation of human neurohypophyseal hormone receptors complexed with oxytocin—modeling of an activated state
Publication -
Crystal and molecular structure of bis(O,O'-diethyldithiophosphato-S,S')nickel(II): A redetermination
PublicationDoniesienie przedstawia ponownie wyznaczoną strukturę tytułowego, centrosymetrycznego kompleksu, [Ni{S2P(OC2H5)2}2]. Centralny rdzeń (S2P)2 jest płaski, co potwierdza wcześniejsze wyniki uzyskane przez McConnell'a i Kastalsky'ego, przy czym odchylenia standardowe są około siedmiokrotnie mniejsze oraz wyznaczono wszystkie pozycje atomów wodoru. W strukturze krystalicznej zaobserwowano róznież parę krótkich kontaktów HH (2.33 Å).
-
Classical to Path-Integral Adaptive Resolution in Molecular Simulation: Towards a Smooth Quantum-Classical Coupling
Publication -
Chapter 32. Method to predict the critical micelle concentration of ionic liquids from the molecular volume
PublicationAmfifilowość wielu imidazoliowych cieczy jonowych powoduje, że zjawiska powierzchniowe mają znaczny wpływ na właściwości układów zawierających te związki. Dotychczas przeprowadzono wiele badań w celu wyznaczenia krytycznego stężenia micelizacji cieczy jonowych o różnej budowie. Ze względu na możliwość modyfikacji budowy kationu i wyboru anionu oraz ich kombinacji, podjęto próbę opracowania empirycznego równania pozwalajacego na...
-
The anion [Mg6Cl8Cp*5]-: a final intermediate on the way to the molecular donor-free Grignard compound MgClCp*?
PublicationOtrzymano i scharakteryzowano strukturalnie rzadki przypadek związku Grignarda pozbawionego donora. Struktura krystaliczna [Mg6Cl8Cp*5][AlCp*2] C6H6 zawiera zarówno metallocen (Cp*AlCp*) jak i odwrócony metallocen (MgCp*Mg).
-
Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
Publication -
Virtual screening for small molecular non-covalent binders of the SARS-CoV-2 main protease
Publication -
Municipal landfill leachate nitrification in RBC biofilm – Process efficiency and molecular analysis of microbial structure
Publication -
Molecular modeling and evaluation of novel dibenzopyrrole derivatives as telomerase inhibitors and potential drug for cancer therapy
PublicationDuring previous years, many studies on synthesis, as well as on anti-tumor, anti-inflammatory and anti-bacterial activities of the pyrazole derivatives have been described. Certain pyrazole derivatives exhibit important pharmacological activities and have proved to be useful template in drug research. Considering importance of pyrazole template, in current work the series of novel inhibitors were designed by replacing central...
-
A DSC and NMR-Relaxation study of the molecular mobility of water protons interacting with chemically modified starches
PublicationChanges in the mobility of water protons in the chemically modified starches (CMS)–water system are studied by differential scanning calorimetry and NMR relaxation. The amounts of unfrozen water at negative temperatures and additional (after gelation) unfrozen for CMS are lower than those for native starch. The proton spin–spin relaxation time T2 for CMS samples, conventionally attributed to the water fraction in starch granules,...
-
Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublicationThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
-
Chromatic monitoring technique for thickness measurementof thin transparent films.IV Workshopon Atomic and Molecular Physics.
PublicationW pracy opisano nową technikę monitorowania grubości cienkich warstw podczas procesu ich syntezy. Jest to optyczna metoda oparta na zdegenerowanej analizie widmowej tzw. modulacji chromatycznej. Umożliwia ona precyzyjny ciągły pomiar zmian grubości wzrastających warstw stosowanych w optyce.
-
Effect of bio-polyol molecular weight on the structure and properties of polyurethane-polyisocyanurate (PUR-PIR) foams
PublicationThe increasing interest in polyurethane materials has raised the question of the environmental impact of these materials. For this reason, the scientists aim to find an extremely difficult balance between new material technologies and sustainable development. This work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties...
-
Planar chiral dianthranilide and dithiodianthranilide molecules: optical resolution, chiroptical spectra, and molecular self-assembly.
PublicationChiralny planarnie diantranilid został rozdzielony na enancjomery przy użyciu chlorku (-)-(1S,4R)-kamfanoilu. Konfigurację absolutną (S)-enancjomeru ustalono na podstawie analizy rentgenograficznej monokryształu jego N,N'-dikamfoilopochodnej. Natomiast rozdział ditiodiantranilidu na enancjomery przeprowadzono poprzez tworzenie związków inkluzyjnych z (R,R)-1,2-diaminocykloheksanem. Otrzymanemu w ten sposób enancjomerowi przypisano...
-
The exposure to UV filters: Prevalence, effects, possible molecular mechanisms of action and interactions within mixtures
PublicationSubstances that can absorb sunlight and harmful UV radiation such as organic UV filters are widely used in cosmetics and other personal care products. Since humans use a wide variety of chemicals for multiple purposes it is common for UV filters to co-occur with other substances either in human originating specimens or in the environment. There is increasing interest in understanding such co-occurrence in form of potential synergy, antagonist,...
-
Influence of molecular organization of photo-active azo-phanes on thereactivity in monolayers at the air-water interface.
PublicationStwierdzono, że molekularna organizacja monowarstw na granicy powietrze-woda, otrzymanych z amfifilowego azofanu z nierozgałęzionym podstawnikiem n-dodecylowym różni się od tej uzyskanej dla analogu z objętościowym podstawnikiem ''tert''-oktylowym pod względem powierzchni zajmowanej przez cząsteczkę. Kompleksowanie jonów sodu z subfazy wodnej, jak wywnioskowano z pomiaru potencjału powierzchniowego, jest ułatwione w przypadku azofanu...
-
Early stages of condensation from the gaseous phase in a H2O-N2 system: a molecular dynamics study.
PublicationW pracy przedstawiono wyniki symulacji wczesnych etapów kondensacji z fazy gazowej w układzie xH2O (1-x)N2. Przeanalizowano całkowitą liczbę klastrów, średni rozmiar klastra i rozmiar klastra maksymalnego w funkcji czasu.
-
Molecular dynamics simulation and MM-PBSA analysis of Oxytricha nova TEBP ternary complex with ssDNA
PublicationPraca dotyczy badań metodami chemii obliczeniowej właściwości elektrostatycznych i termodynamicznych kompleksu telomerowego białka TEBP pochodzącego z organizmu Oxytricha z jednoniciowym telomerowym DNA (ssDNA).
-
CRITICAL REVIEWS IN BIOCHEMISTRY AND MOLECULAR BIOLOGY
Journals -
Advances In Atomic Molecular and Optical Physics
Journals -
International Journal of Molecular and Cellular Medicine
Journals -
Statistical Applications in Genetics and Molecular Biology
Journals -
International Journal of Molecular Epidemiology and Genetics
Journals -
Hormone Molecular Biology and Clinical Investigation
Journals -
MOLECULAR AND QUANTUM ACOUSTICS. ANNUAL JOURNAL
Journals -
Methods in molecular biology (Clifton, N.J.)
Journals