Search results for " molecule"
showing 10 items of 1523 documents
A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Rec…
2016
Molecular dynamics (MD) simulations can be used, prior to virtual screening, to add flexibility to proteins and study them in a dynamic way. Furthermore, the use of multiple crystal structures of the same protein containing different co-crystallized ligands can help elucidate the role of the ligand on a protein's active conformation, and then explore the most common interactions between small molecules and the receptor. In this work, we evaluated the contribution of the combined use of MD on crystal structures containing the same protein but different ligands to examine the crucial ligand-protein interactions within the complexes. The study was carried out on peroxisome proliferator-activat…
Virtual Reality visualizations of complex molecular structures in chemistry education. The β-CD-ASA example
2021
Chapter 7 - Sensory interactions in wine: effect of nonvolatile molecules on wine aroma and volatiles on Taste/Astringency perception
2012
International audience; It is widely accepted that sensory interactions can, and do, occur during wine consumption. To this concern, many studies have dealt with aroma-taste interactions which have been attributed to physicochemical interactions in the product itself, interactions at the receptor level or cognitive interactions. Although the understanding of these interactions has grown during last years and it has been demonstrated that they are strongly product-dependent, investigations have seldom gone beyond that of model solutions with a reduced number of components (volatile and/or nonvolatile molecules). Recently some investigations carried out in this field have been conducted with …
Anti-inflammatory Function of High-Density Lipoproteins via Autophagy of IκB Kinase
2015
Background & Aims: Plasma levels of high-density lipoprotein (HDL) cholesterol are frequently found decreased in patients with inflammatory bowel disease (IBD). Therefore, and because HDL exerts anti-inflammatory activities, we investigated whether HDL and its major protein component apolipoprotein A-I (apoA-I) modulate mucosal inflammatory responses in vitro and in vivo. Methods: The human intestinal epithelial cell line T84 was used as the in vitro model for measuring the effects of HDL on the expression and secretion of tumor necrosis factor (TNF), interleukin-8 (IL-8), and intracellular adhesion molecule (ICAM). Nuclear factor-κB (NF-κB)-responsive promoter activity was studied by …
Excitonic States in Semiconducting Two-dimensional Perovskites
2018
Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D) organic perovskites with optical properties similar to those of 2D materials like monolayer MoS$_2$: large exciton binding energy and excitonic effects at room temperature. In addition, 2D perovskites are synthesized with a simple fabrication process with potential low-cost and large-scale manufacture. Up to now, state-of-the-art simulations of the excitonic states have been limited to the study of bulk organic perovskites. A large number of atoms in the …
Towards purely inorganic clusters in medicine: Biocompatible divalent cations as counterions of cobaltabis(dicarbollide) and its iodinated derivatives
2021
Monovalent cations, Cs+, and alkylammonium ([NR4]+) salts have traditionally been used to precipitate the anions of boranes, carborane and metallocarborane clusters. In contrast, in the body and in living organisms in general, divalent cations have a special relevance. In this work, we isolate for the first time the cobaltabis(dicarbollide) salts of the biocompatible divalent cations of biological importance that can have application both in biology and in materials science. The preparation of Ca2+, Mg2+ and Fe2+ salts of anionic iodinated nido-[C2B9H12]− and cobaltabis(dicarbollide) as well as its di-, tetra- and octa-iodinated derivatives are reported. Ca2+ and Mg2+ are hard Lewis acids a…
Oб определении внутримолекулярной потенциальной функции многоатомной молекулы H2S
2008
In modern molecular physics, there are two basic methods of determining the intramolecular potential function of polyatomic molecules. The first method is ab initio calculations and the second is the so-called semi-empirical method in which the Hamiltonian parameters are varied by direct construction of the Hamiltonian matrix. In the present work, the second approach is discussed on the example of the XY2 three-atomic molecule of the C2v symmetry. On the one hand, it is extremely simple for implementation, and on the other hand, it considerably extends the capability of application of the traditional semi-empirical methods. The approach suggested involves two aspects that make it advantageo…
The Vibrational Stretching States of the Pyramidal Molecules: Application to the Arsine and Stibine.
2002
High resolution study of the six lowest doubly excited vibrational states of PH2D
2005
Abstract The five lowest doubly excited deformational vibrational bands ν 4 + ν 6 , 2 ν 6 , ν 3 + ν 4 , ν 3 + ν 6 , and 2 ν 3 of PH 2 D have been recorded for the first time using a Bruker 120 HR interferometer with a resolution 0.0033 cm −1 and analysed. Some transitions belonging to a very weak band 2 ν 4 have been also assigned. From the fit 24 and 86, respectively, diagonal and resonance interaction parameters were obtained which reproduce 1089 upper energy levels obtained from more than 4600 assigned transitions with the rms deviation of 0.00059 cm −1 .