A systematic benchmarking of computational vibrational spectroscopy with DFTB3: Normal mode analysis and fast Fourier transform dipole autocorrelation function
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25390
Abstract: Computational vibrational spectroscopy serves as an important tool in the interpretation of experimental infrared (IR) spectra. In this article, we present a systematic benchmarking study of DFTB3 with two different computational vibrational spectroscopic methods, based… read more here.
Keywords: normal mode; dftb3; systematic benchmarking; vibrational spectroscopy ... See more keywords
Understanding amyloid fibril formation using protein fragments: structural investigations via vibrational spectroscopy and solid-state NMR
Sign Up to like & getrecommendations! Published in 2018 at "Biophysical Reviews"
DOI: 10.1007/s12551-018-0427-2
Abstract: It is well established that amyloid proteins play a primary role in neurodegenerative diseases. Alzheimer’s, Parkinson’s, type II diabetes, and Creutzfeldt-Jakob’s diseases are part of a wider family encompassing more than 50 human pathologies related… read more here.
Keywords: solid state; formation; vibrational spectroscopy; amyloid fibril ... See more keywords
Cryogenic Vibrational Spectroscopy Provides Unique Fingerprints for Glycan Identification
Sign Up to like & getrecommendations! Published in 2017 at "Journal of The American Society for Mass Spectrometry"
DOI: 10.1007/s13361-017-1728-6
Abstract: AbstractThe structural characterization of glycans by mass spectrometry is particularly challenging. This is because of the high degree of isomerism in which glycans of the same mass can differ in their stereochemistry, attachment points, and… read more here.
Keywords: spectrometry; cryogenic vibrational; mass; vibrational spectroscopy ... See more keywords
Effect of Ca2+ to Sphingomyelin Investigated by Sum Frequency Generation Vibrational Spectroscopy.
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical journal"
DOI: 10.1016/j.bpj.2017.04.026
Abstract: The interactions between Ca2+ ions and sphingomyelin play crucial roles in a wide range of cellular activities. However, little is known about the molecular details of the interactions at interfaces. In this work, we investigated… read more here.
Keywords: frequency generation; sum frequency; vibrational spectroscopy; spectroscopy ... See more keywords
Coupling chemical biology and vibrational spectroscopy for studies of amyloids in vitro and in cells.
Sign Up to like & getrecommendations! Published in 2021 at "Current opinion in chemical biology"
DOI: 10.1016/j.cbpa.2021.05.005
Abstract: Amyloid diseases are characterized by the aggregation of various proteins to form insoluble β-sheet-rich fibrils leading to cell death. Vibrational spectroscopies have emerged as attractive methods to study this process because of the rich structural… read more here.
Keywords: biology vibrational; chemical biology; coupling chemical; biology ... See more keywords
Miniaturization of optical sensors and their potential for high-throughput screening of foods
Sign Up to like & getrecommendations! Published in 2020 at "Current opinion in food science"
DOI: 10.1016/j.cofs.2020.04.008
Abstract: Molecular fingerprinting technology has evolved from bulky laboratory benchtop instrumentation to field-deployable devices driven by advances in semiconductor and photonic technologies. The ongoing miniaturization of vibrational spectroscopy equipment has revolutionized the food industry by allowing… read more here.
Keywords: field; instrumentation; miniaturization; vibrational spectroscopy ... See more keywords
Spectral modulation observed in artificial photosynthetic complexes by real-time vibrational spectroscopy
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.05.050
Abstract: Abstract By real-time vibrational spectroscopy using 6.8 fs pulses, real-time vibronic coupling in stair-like zinc chlorin aggregates was studied. Besides the observed fast excitonic relaxation, amplitudes of coherent molecular vibrations are found to be linearly dispersed… read more here.
Keywords: real time; spectral modulation; vibrational spectroscopy; spectroscopy ... See more keywords
Visualization of vibrational spectroscopy for agro-food samples using t-Distributed Stochastic Neighbor Embedding
Sign Up to like & getrecommendations! Published in 2020 at "Food Control"
DOI: 10.1016/j.foodcont.2020.107812
Abstract: Abstract Vibrational spectroscopy is an effective non-destructive technique, and it has been successfully applied in characteristics identification for agro-food samples. However, owing to the high dimensionality of spectral dataset, it is difficult to distinguish samples… read more here.
Keywords: pca isomap; agro food; vibrational spectroscopy; spectroscopy ... See more keywords
Vibrational spectroscopy of the cryogenically cooled O- and N-protomers of 4-Aminobenzoic acid: Tag effects, isotopic labels, and identification of the E,Z isomer of the O-protomer.
Sign Up to like & getrecommendations! Published in 2020 at "International journal of mass spectrometry"
DOI: 10.1016/j.ijms.2020.116427
Abstract: 4-Aminobenzoic acid (4ABA) is a biologically relevant, small organic molecule with two protonation sites: the amino group (N-protomer) and the carboxyl group (O-protomer). The O-protomer is energetically preferred in the gas-phase, while the higher energy… read more here.
Keywords: cryogenically cooled; aminobenzoic acid; group; vibrational spectroscopy ... See more keywords
Rapid adulteration detection of yogurt and cheese made from goat milk by vibrational spectroscopy and chemometric tools
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Food Composition and Analysis"
DOI: 10.1016/j.jfca.2020.103712
Abstract: Abstract Goat dairy products are the target of fraudulent practices due to their high commercial value. This study evaluated the capacity of vibrational spectroscopy Near Infrared (FT-NIR) coupled with chemometric tools to detect goat’s yogurt… read more here.
Keywords: milk; yogurt; goat; vibrational spectroscopy ... See more keywords
Ro-vibrational spectroscopy of 2,5-norbornadiene between 400 and 850 cm−1
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Spectroscopy"
DOI: 10.1016/j.jms.2020.111354
Abstract: Abstract Rotationally-resolved infrared absorption spectra of the two lowest-energy fundamental bands for each of the three infrared active symmetry species of 2,5-norbornadiene (C2v point group symmetry; asymmetry parameter κ = −0.2203), ν11 (a1), ν12(a1), ν28(b1), ν29(b1), ν38(b2),… read more here.
Keywords: norbornadiene 400; spectroscopy norbornadiene; type transitions; vibrational spectroscopy ... See more keywords