Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-4149-6
Abstract: Electronic and spectroscopic properties of tetracationic 5,10,15,20-tetrakis(1-methyl-4-pyridyl)-21H,23H-porphyrin (TMPyP) were investigated in the framework of the density functional theory (DFT). Modeling of implicit solvent, charge effects, and medium acidity were performed and compared with experimental results.… read more here.
Keywords: tetracationic porphyrin; porphyrin effects; vis spectra; porphyrin ... See more keywords
Investigation of UV-vis spectra of azobenzene containing carboxyl groups
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04702-7
Abstract: UV-vis spectra of azobenzene containing carboxyl group were investigated by using density functional theory calculations. The calculation results show that substitutions of carboxyl groups have no obvious effect on the coplanarity of azobenzene. Compared with… read more here.
Keywords: spectra azobenzene; azobenzene containing; carboxyl groups; containing carboxyl ... See more keywords
UV-Vis Spectra-Activated Droplet Sorting for Label-Free Chemical Identification and Collection of Droplets.
Sign Up to like & getrecommendations! Published in 2021 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c02822
Abstract: We introduce the UV-vis spectra-activated droplet sorter (UVADS) for high-throughput label-free chemical identification and enzyme screening. In contrast to previous absorbance-based droplet sorters that relied on single-wavelength absorbance in the visible range, our platform collects… read more here.
Keywords: spectra activated; droplet; vis spectra; chemical ... See more keywords
Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01662
Abstract: Accurate understanding of ultraviolet-visible (UV-vis) spectra is critical for the high-throughput synthesis of compounds for drug discovery. Experimentally determining UV-vis spectra can become expensive when dealing with a large quantity of novel compounds. This provides… read more here.
Keywords: models predicting; learning models; vis spectra; machine learning ... See more keywords
Does the Red Shift in UV–Vis Spectra Really Provide a Sensing Option for Detection of N-Nitrosamines Using Metalloporphyrins?
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c06615
Abstract: N-nitrosamines are widespread cancerogenic compounds in human environment, including water, tobacco products, food, and medicinal products. Their presence in pharmaceuticals has recently led to several recalls of important medicines from the market, and strict controls… read more here.
Keywords: vis spectra; red shift; detection; shift ... See more keywords
Exploring the optical reporting characteristics of drugs: UV-Vis spectra and conformations of the tyrosine kinase inhibitor SKF86002
Sign Up to like & getrecommendations! Published in 2017 at "New Journal of Chemistry"
DOI: 10.1039/c7nj03361c
Abstract: The ultimate understanding of drug–protein interactions relies on understanding drug behaviours in solution, at the molecular level. The conformation of a drug contributes to drug–protein docking, hence, drug potency and spectroscopy. Some drugs, such as… read more here.
Keywords: skf86002; optical reporting; vis spectra; drug ... See more keywords