Search results for "molecular"
showing 10 items of 32340 documents
The role of SAXS and molecular simulations in 3D structure elucidation of a DNA aptamer against lung cancer
2021
Aptamers are short, single-stranded DNA or RNA oligonucleotide molecules that function as synthetic analogs of antibodies and bind to a target molecule with high specificity. Aptamer affinity entirely depends on its tertiary structure and charge distribution. Therefore, length and structure optimization are essential for increasing aptamer specificity and affinity. Here, we present a general optimization procedure for finding the most populated atomistic structures of DNA aptamers. Based on the existed aptamer LC-18 for lung adenocarcinoma, a new truncated LC-18 (LC-18t) aptamer LC-18t was developed. A three-dimensional (3D) shape of LC-18t was reported based on small-angle X-ray scattering…
Química supramolecular y aspectos biomédicos de azamacrociclos [1+1] de 1H-pirazol
2019
En este trabajo se presenta la síntesis y la caracterización de dos nuevas familias de ligandos azamacrocíclicos [1+1] constituidos por la unidad de 1H–pirazol y por una poliamina de distinta naturaleza. La primera familia está formada por cinco ligandos, los cuales se encuentran constituidos por la unidad de 1H–pirazol y por una poliamina de cadena abierta: L1–L5. La segunda familia está formada por tres ligandos de tipo escorpiando, los cuales se encuentran constituidos por la unidad de 1H–pirazol y por la poliamina tris(2–aminoetil)amina, que puede incorporar en su estructura la unidad de antraceno y la unidad de trifenilamina (TPA): L6–L8. El comportamiento ácido–base, así como la quími…
Structure‐ and Interaction‐Based Design of Anti‐SARS‐CoV‐2 Aptamers
2022
Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. This study aims to develop a reliable methodology for a rational aptamer in silico et vitro design. The new approach combines multiple steps: (1) Molecular design, based on screening in a DNA aptamer library and directed mutagenesis to fit the protein tertiary structure; (2) 3D molecular modeling of the target; (3) Molecular docking of an aptamer with the protein; (4) Molecular dynamics (MD) simulations of the complexes; (5) Quantum-mechanical (QM) evaluation of the interactions between aptamer and target with …
Asymmetric Organocatalytic Synthesis of 4-Aminoisochromanones via a Direct One-Pot Intramolecular Mannich Reaction
2016
Synthesis 48(24), 4451 - 4458(2016). doi:10.1055/s-0035-1562522
School achievement in adolescence and the risk of mental disorders in early adulthood: a Finnish nationwide register study
2023
AbstractSchool grades in adolescence have been linked to later psychiatric outcomes, but large-scale nationwide studies across the spectrum of mental disorders are scarce. In the present study, we examined the risk of a wide array of mental disorders in adulthood, as well as the risk of comorbidity, associated with school achievement in adolescence. We used population-based cohort data comprising all individuals born in Finland over the period 1980–2000 (N = 1,070,880) who were followed from age 15 or 16 until a diagnosis of mental disorder, emigration, death, or December 2017, whichever came first. Final grade average from comprehensive school was the exposure, and the first diagnosed ment…
Negative and positive Kerr nonlinearity of air calibrated with transient molecular alignment
2009
Talk given by O. Faucher; International audience; Nonlinear electronic Kerr index of the major air constituents has been measured up to high order terms using transient molecular alignment as a reference. Sign reversal associated to negative nonlinearity is observed above a pulse intensity of 26 TW/cm^.2
Alignment of linear molecules by short duration laser pulses
2005
Alignment of linear molecules is efficiently induced by strong linearly polarized laser pulses. In the case of short pulses with respect to molecular rotation, periodic alignment appears in field-free conditions after the extinction of the field. This manuscript presents three techniques where the value of allows to quantify alignment without molecular dissociation nor additional alignment. They use a weak time-delayed probe pulse which experiences the optical properties of an aligned sample and shows modification of its characteristics. The first of them measures a depolarization due to the birefringence of the sample. The second one is based on the defocusing produced by the spatial distr…
Single Crystal Sub‐Nanometer Sized Cu6(SR)6 Clusters: Structure, Photophysical Properties, and Electrochemical Sensing
2016
Organic ligand-protected metal nanoclusters have attracted extensively attention owing to their atomically precise composition, determined atom-packing structure and the fascinating properties and promising applications. To date, most research has been focused on thiol-stabilized gold and silver nanoclusters and their single crystal structures. Here the single crystal copper nanocluster species (Cu6(SC7H4NO)6) determined by X-ray crystallography and mass spectrometry is presented. The hexanuclear copper core is a distorted octahedron surrounded by six mercaptobenzoxazole ligands as protecting units through a simple bridging bonding motif. Density functional theory (DFT) calculations provide…
Radioluminescence Response of Ce-, Cu-, and Gd-Doped Silica Glasses for Dosimetry of Pulsed Electron Beams
2021
Radiation-induced emission of doped sol-gel silica glass samples was investigated under a pulsed 20-MeV electron beam. The studied samples were drawn rods doped with cerium, copper, or gadolinium ions, which were connected to multimode pure-silica core fibers to transport the induced luminescence from the irradiation area to a signal readout system. The luminescence pulses in the samples induced by the electron bunches were studied as a function of deposited dose per electron bunch. All the investigated samples were found to have a linear response in terms of luminescence as a function of electron bunch sizes between 10−5 Gy/bunch and 1.5×10−2 Gy/bunch. The presented results show that these…
O2-Loading Treatment of Ge-Doped Silica Fibers: A Radiation Hardening Process
2016
International audience; The effects of a high-pressure O2-loading treatment on the radiation response of Ge-doped optical fibers (OFs) were investigated. We found that the incorporation of high concentration of interstitial molecular oxygen remarkably enhances the resistance to ionizing radiation of Ge-doped OFs in the UV-Visible domain and, at the same time, improves the transmission of UV light in the unirradiated OF sample. By comparison with previously reported results, the O2-loading treatment turned out to increase the radiation resistance of Ge-doped OFs more efficiently than F or Ce codoping. The understanding of such amelioration relies in basic radiation-induced mechanisms that we…