Search results for "molecular interaction"
showing 10 items of 70 documents
Intermolecular interactions in metastable protein solutions.
2011
DIAMIN: a software library for the distributed analysis of large-scale molecular interaction networks
2022
AbstractBackgroundHuge amounts of molecular interaction data are continuously produced and stored in public databases. Although many bioinformatics tools have been proposed in the literature for their analysis, based on their modeling through different types of biological networks, several problems still remain unsolved when the problem turns on a large scale.ResultsWe propose , that is, a high-level software library to facilitate the development of applications for the efficient analysis of large-scale molecular interaction networks. relies on distributed computing, and it is implemented in Java upon the framework Apache Spark. It delivers a set of functionalities implementing different ta…
Systematic Modulation of the Supramolecular Gelation Properties of Bile Acid Alkyl Amides
2018
The self-assembly properties of nine low-molecular-weight gelators (LMWGs) based on bile acid alkyl amides were studied in detail. Based on the results, the number of hydroxyl groups attached to the steroidal backbone plays a major role in the gelation, although the nature of the aliphatic side chain also modulates the gelation abilities. Of the 50 gel systems studied, 35 are based on lithocholic acid and 15 on cholic acid derivatives. The deoxycholic acid derivatives did not form any gels. The gelation occurred primarily in aromatic solvents and the gels manifested typical fibrous or spherical morphologies. The 13C cross-polarized magic angle spinning (CPMAS) NMR spectra measured on the cr…
Mini-COVIDNet
2021
Mini-COVIDNet is a efficient lightweight deep neural network for ultrasound-based point-of-care detection of COVID-19.
Interactions of α-tocopherol with biomembrane models: Binding to dry lecithin reversed micelles
2005
Abstract The state of α-tocopherol (Vitamin E) in solutions of dry lecithin reversed micelles dispersed in an apolar medium has been investigated as a function of the Vitamin E to surfactant molar ratio (RVE) at fixed surfactant concentration by FT-IR, 1H NMR and SAXS with the aim to emphasize the role played by anisotropic intermolecular interactions and confinement effects as driving forces of its partitioning between apolar bulk solvent and polar nanodomains and of mutual Vitamin E/reversed micelle effects. It has been found that its binding strength to reversed micelles, triggered by steric and orientational constrains, is mainly regulated by specific interactions between the hydrophili…
Ups and downs in the Red Sea
2003
Changes in past conditions in the Red Sea have been exploited to provide a detailed record of sea-level variation over much of the last glacial period. That record might tie in with events in the far south and north.
Supramolecular control of liquid crystals by doping with halogen-bonding dyes
2017
Introducing photochromic or polymeric dopants into nematic liquid crystals is a well-established method to create stimuli-responsive photonic materials with the ability to "control light with light". Herein, we demonstrate a new material design concept by showing that specific supramolecular interactions between the host liquid crystal and the guest dopants enhance the optical performance of the doped liquid crystals. By varying the type and strength of the dopant-host interaction, the phase-transition temperature, the order parameter of the guest molecules, and the diffraction signal in response to interference irradiation, can be accurately engineered. Our concept points out the potential…
Prediction of Solid Solution Formation among Chemically Similar Molecules Using Calculation of Lattice and Intermolecular Interaction Energy
2020
Several 2-substituted 4-nitrobenzoic acid (NBA) derivatives such as 2-chloro-4-nitrobenzoic acid (2C4NBA), 2-methyl-4-nitrobenzoic acid (2CH34NBA) and 2-hydroxy-4-nitrobenzoic acid (2OH4NBA) were selected as model compounds because of their availability and chemically similar structures, in which the different group/atom (R) does not significantly affect the dominant intermolecular interactions – hydrogen bonds formed by the carboxylic group [1]. Quantum chemical calculations of lattice and intermolecular interaction energy were carried out to identify possible factors, which could be, used in prediction of the formation of solid solutions (SS) in binary systems of chemically similar molecu…
Structure and thermal properties of a chitosan coated polyethylene bilayer film
2012
The thermal and the structural properties of chitosan coated polyethylene (PE) films were studied. The coating process did not significantly influence the thermal stability and the PE surface structure and/or composition of the polyolefin. Dehydration temperature of chitosan films reflected the strength of water/acetic acid/chitosan chains interactions. Glycerol, used as a plasticizer, formed new hydrophilic centres in the film matrix. Moreover it was better integrated in the CSEGLY than in CSAGLY network. Besides, the addition of a plasticizer in the chitosan films decreased the film degradation temperature. There were two main steps for the PE chitosan coated films degradation. The first …
Comprehensive yeast genome database (CYGD)
2015
Information on the molecular structure and functional network of the entirely sequenced, well-studied model eukaryote, the budding yeast Saccharomyces cerevisiae. In addition the data of various projects on related yeasts are used for comparative analysis.