Filters
total: 3488
displaying 1000 best results Help
Search results for: MOLECULAR%20WEIGHT
-
Analysis of molecular structure of starch citrate obtained by a well-stablished method
Publication -
Molecular action of isoflavone genistein in the human epithelial cell line HaCaT
Publication -
The molecular mechanism of genistein action in lysosomal storage diseases: A transcriptomic approach
Publication -
Molecular Diagnostics of Brain Tumours by Measuring the 5-Methylcytosine Level in Their DNA
Publication -
Separation of variables in molecular-dynamics simulations: A criterion to estimate the quality of the approximation
Publication -
Molecular Diffusion Simulation on ARUZ – Massively-parallel FPGA-based Machine
Publication -
A Model of Thermally Activated Molecular Transport: Implementation in a Massive FPGA Cluster
Publication -
Effect of Nanohydroxyapatite on Silk Fibroin–Chitosan Interactions—Molecular Dynamics Study
PublicationFibroin–chitosan composites, especially those containing nanohydroxyapatite, show potential for bone tissue regeneration. The physicochemical properties of these biocomposites depend on the compatibility between their components. In this study, the intermolecular interactions of fibroin and chitosan were analyzed using a molecular dynamics approach. Two types of systems were investigated: one containing acetic acid and the other...
-
Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
Publication -
The immunological, biochemical and molecular bases of canine senescence and carcinogenesis: a review
Publication -
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...
-
Molecular features of thymidine analogues governing the activity of human thymidine kinase
Publication -
The FMO analysis of the molecular interaction of fentanyl derivatives with the μ-opioid receptor
Publication -
Low-Molecular Pyrazine-Based DNA Binders: Physicochemical and Antimicrobial Properties
PublicationPyrazine and its derivatives are a large group of compounds that exhibit broad biological activity, the changes of which can be easily detected by a substituent effect or a change in the functional group. The present studies combined theoretical research with the density functional theory (DFT) approach (B3LYP/6-311+G**) and experimental (potentiometric and spectrophotometric) analysis for a thorough understanding of the structure...
-
Molecular modeling of amphotericin B - ergosterol primary complex in water II
PublicationPrezentowane badania dotyczą oddziaływania antybiotyku polienowego anfoterycyny B (AmB) i ergosterolu (ERG) (typowego sterolu błonowego komórek grzybowych) na poziomie molekularnym. W odróżnieniu od badanego poprzednio kompleksu binarnego analizowany obecnie kompleks AnB/ERG/AmB charakteryzuje się zdecydowanie wiekszą stabilnością i wzglednie sztywną, sandwiczową geometrią. Za trwałość i geometrie kompleksu odpowiedzialne są oddziaływania...
-
Structure and Molecular Dynamics in Renewable Polyamides from Dideoxy-Diamino Isohexide
PublicationThe chemical structure, the conformation, andthe flexibility of the polymer chain fragments present in thepolyamides synthesized from 2,5-diamino-2,5-dideoxy-1,4;3,6-dianhydrosorbitol, 1,4-diaminobutane, and either sebacic orbrassylic acid have been studied by liquid-state 2D NMRspectroscopy viz. correlation spectra (COSY) and heteronuclearmultiple-bond correlation spectra (gHMBC), by 13Ccross-polarization/magic-angle spinning...
-
Molecular dynamics simulations of the growth of poly (chloro-para-xylylene) films.
PublicationParylene C, poly(chloro-para-xylylene) is the most widely used member of the parylene family due to its excellent chemical and physical properties. In this work we analyzed the formation of the parylene C film using molecular mechanics and molecular dynamics methods. A five unit chain is necessary to create a stable hydrophobic cluster and to adhere to a covered surface. Two scenarios were deemed to take place. The obtained results...
-
A Molecular dynamics study of the influence of chemical reduction on the structure of amorphous germania
PublicationPraca poświęcona jest badaniom struktury blisko- i średniozasięgowej redukowanego amorficznego tlenku germanu o składzie 1Ge 1GeO2 za pomocą symulacji dynamiczno-molekularnych. Symulacje MD realizowano w zespole mikrokanonicznym (NVE), z wykorzystaniem dwuciałowego potencjału oddziaływania miedzyatomowego Borna-Mayera-Hugginsa. Wyraźnie widoczna tendencja do aglomeracji neutralnych atomów Ge została porównana z tendencją do aglomeracji...
-
The structure of Pb-PbO-SiO2 glass via molecular dynamics simulation
PublicationPraca poświęcona jest badaniom struktury blisko i średniozasięgowej częściowo zredukowanego szkła ołowiowo-krzemianowego o stechiometrii 1Pb1PbO1SiO2 uzyskanego na drodze symulacji dynamiczno-molekularnych. Otrzymane rezultaty porównamy z danymi otrzymanymi dla szkła niemodyfikowanego (2PbO1SiO2) i całkowicie zredukowanego (2Pb1SiO2).
-
Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen.
PublicationPoliczono adiabatyczne potencjały oddziaływania między jonem siarki i wodoru. Dokonano obliczeń nieadiabatycznych sprzężeń pomiędzy tymi potencjałami. Obliczenia wykazały, że należy wziąć pod uwagę niezbadany wcześniej poziom energetyczny jonu siarki aby dokładnie wyjaśnić mechanizm przechwytu ładunku.
-
On the possibility of molecular recognition of taste substances studied by Gabor analysis of oscillations
PublicationBadano wpływ substancji odpowiedzialnych za wrażenia smakowe należące do czterech klas smaku (słodki, słony, gorzki i kwaśny) na charakterystyki oscylacyjne w nitrometanowym oscylatorze zawierającym kationowy surfaktant: chlorek benzylodimetylotetradecyloamoniowy. Zapropnowano nowe podejście oparte o transformację Gabora za pomocą której otrzymano widma mocy dla posczególnych układów. Wykazano, że dwuwymiarowa forma tych widm może...
-
The structure of porous and spontaneously densified amorphous PbSiO3: a Molecular Dynamics study.
PublicationW pracy zaproponowano nową metodę numerycznego otrzymywania strukturporowatych metodą dynamiki molekularnej. Metoda polega na rozpoczęciu symulacji z ładunkami ekranowanymi i stopniowym zwiększaniu ich do pełnych ładunków jonowych. Metodę zastosowano do układu PbSiO3.
-
Interaction of amphotericin B with phospholipids in the model membrane - molecular dynamics study.
PublicationAmfoterycyna B jest antybiotykiem używanym w leczeniu układowych infekcji grzybowych. Jej mechanizm działania polega na tworzeniu kanałów wewnątrz błon lipidowych. W przedstawianej pracy publikowane są wyniki symulacji przeprowadzonej dynamiką molekularną monomerycznej i dimerycznej formy antybiotyku wewnątrz błony lipidowej zbudowanej z cząsteczek DMPC. Wyniki te wskazują, że powinowactwo cząsteczek amfoterycyny wewnątrz dimeru...
-
Transport deficiency is the molecular basis of Candida albicans resistance to antifungal oligopeptides
Publication(FMDP), an inhibitor of glucosamine-6-phosphate synthase, exhibited growth inhibitory activity against Candida albicans, with minimal inhibitory concentration values in the 0.05–50 mg/L range. Uptake by the peptide permeases was found to be the main factor limiting an anticandidal activity of these compounds. Di- and tripeptide containing FMDP (F2 and F3) were transported by Ptr2p/Ptr22p peptide transporters (PTR) and FMDP-containing...
-
Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
-
Molecular and structural characteristics of cod gelatin films modifiedwith EDC and TGase
PublicationCod gelatin films before and after cross-linking of gelatin with 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide (EDC) or transglutaminase (TGase) have been characterized by FT-IR spectroscopy and DSC analysis. For comparison, a film prepared from unmodified pig gelatin has been also analysed. The difference spectra showed that cod gelatin during the film formation involved first of all water-to-amide hydrogen bonds, and the film...
-
Molecular differences in mitochondrial DNA (mtDNA) genomes of dogs with malignant mammary tumours
Open Research DataThe aim of this study was to determine molecular defects in mitochondrial DNA with the use of large-scale genome analysis in malignant canine mammary gland tumours and indicate whether these changes were linked with the carcinogenesis process. With the use of the NGS technology, we sequenced 27 samples of mtDNA isolated from blood and tumours obtained...
-
Interactions of positrons with atoms and molecules
PublicationThe positron is the antiparticle of the electron. It has the same mass as the electron, but opposite charge. The understanding of the interactions of positrons with normal matter, like atoms and molecules, is of interest in various scientific fields, like nuclear medicine, plasma physics and astronomy. In this talk we will give a short introduction to some theoretical methods to describe the interactions of positrons with atoms...
-
Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
-
Frontiers in Molecular Biosciences
Journals -
MOLECULAR AND CELLULAR BIOCHEMISTRY
Journals -
MOLECULAR AND CELLULAR PROBES
Journals -
Recent weight gain in patients with newly diagnosed obstructive sleep apnea
Publication -
Development of the Construction of City Buses in Terms of Reducing the Curb Weight of the Vehicle
Publication -
Design and Evaluation of the Platform for Weight-Shifting Exercises with Compensatory Forces Monitoring
PublicationDetails of a platform for the rehabilitation of people with severe balance impairment are discussed in the paper. Based upon a commercially available static parapodium, modified to fit force sensors, this device is designed to give a new, safe tool to physiotherapists. It is designed for the patients who cannot maintain equilibrium during a bipedal stance and need to hold to or lean on something during the rehabilitation. Visual,...
-
The use of weight in motion data to heavy vehicles - pavement interaction analysis
PublicationWeight in motion (WIM) is the element of modern intelligent transport systems created to control commercial vehicles and to detect overloaded items. Because all of the vehicles crossing the WIM station are weighed and recognized, given data can be used to vehicle-pavement interaction analysis. The paper presents the results of analysis based on data from seven WIM stations localized in Motorway and National Roads in Poland. The...
-
The changes in running economy during puberty in overweight and normal weight boys
Publication -
Longitudinal changes of cycling peak power in overweight and normal weight boys
Publication -
CELLULAR & MOLECULAR BIOLOGY LETTERS
Journals -
CURRENT ISSUES IN MOLECULAR BIOLOGY
Journals -
CURRENT OPINION IN MOLECULAR THERAPEUTICS
Journals -
Contrast Media & Molecular Imaging
Journals -
Biochemistry and Molecular Biology Education
Journals -
CELLULAR AND MOLECULAR LIFE SCIENCES
Journals -
JOURNAL OF BIOCHEMISTRY AND MOLECULAR BIOLOGY
Journals -
EXPERT REVIEWS IN MOLECULAR MEDICINE
Journals -
Journal of Atomic and Molecular Sciences
Journals -
Gene Therapy and Molecular Biology
Journals -
Cellular and Molecular Gastroenterology and Hepatology
Journals -
Journal of Molecular and Engineering Materials
Journals