Concentration and pH effect on the electronic circular dichroism and anisotropy spectra of aqueous solutions of glyceric acid calcium salt.
Sign Up to like & getrecommendations! Published in 2021 at "Chirality"
DOI: 10.1002/chir.23407
Abstract: Electronic circular dichroism (ECD) and anisotropy spectra carry information on differential absorption of left- and right-circularly polarized light (LCPL and RCPL) by optically active compounds. This makes them powerful tools for the rapid determination of… read more here.
Keywords: glyceric acid; anisotropy spectra; concentration; electronic circular ... See more keywords
Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization.
Sign Up to like & getrecommendations! Published in 2023 at "Chirality"
DOI: 10.1002/chir.23540
Abstract: In this study, we exploit a recently developed fragment diabatization-based excitonic model, FrDEx, to simulate the electronic circular dichroism (ECD) spectra of three guanine-rich DNA sequences arranged in guanine quadruple helices with different topologies: thrombin… read more here.
Keywords: topology; fragment diabatization; excitonic model; quadruple helices ... See more keywords
A computational approach for modeling electronic circular dichroism of solvated chromophores
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27001
Abstract: The present study consists in a novel computational protocol to model the UV‐circular dichroism spectra of solvated species. It makes use of quantum‐chemical calculations on a series of conformations of a flexible chromophore or on… read more here.
Keywords: modeling electronic; computational approach; approach modeling; electronic circular ... See more keywords
Benchmarking study on time-dependent density functional theory calculations of electronic circular dichroism for gas-phase molecules
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.01.003
Abstract: Abstract Time-dependent density functional (TDDFT) theory has become a popular method to calculate electronic excited states. The electronic circular dichroism (ECD) spectra of chiral molecules can be computed by TDDFT to resolve their absolute configurations.… read more here.
Keywords: density functional; circular dichroism; time dependent; dependent density ... See more keywords
Electronic Circular Dichroism of Fullerenols
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b11733
Abstract: We present extensive time-dependent density functional theory calculations dedicated to analyzing the optical properties of model low-hydroxylated C60(OH)12 fullerenols. In all our considered isome... read more here.
Keywords: dichroism fullerenols; circular dichroism; chemistry; electronic circular ... See more keywords
New Sesterterpenoids from Salvia mirzayanii Rech.f. and Esfand. Stereochemical Characterization by Computational Electronic Circular Dichroism
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.783292
Abstract: Phytochemical investigation on the acetone extract of Salvia mirzayanii Rech. f. and Esfand. afforded seven new isoprenoids including six new sesterterpenoids salvimirzacolide A-F (1–6), and one new nor-diterpenoid (7). Their structures were established by comprehensive… read more here.
Keywords: mirzayanii rech; salvia mirzayanii; new sesterterpenoids; electronic circular ... See more keywords
Electronic Circular Dichroism Detects Conformational Changes Associated with Proteasome Gating Confirmed Using AFM Imaging
Sign Up to like & getrecommendations! Published in 2023 at "Biomolecules"
DOI: 10.3390/biom13040704
Abstract: Many chronic diseases, including cancer and neurodegeneration, are linked to proteasome dysregulation. Proteasome activity, essential for maintaining proteostasis in a cell, is controlled by the gating mechanism and its underlying conformational transitions. Thus, developing effective… read more here.
Keywords: conformational changes; proteasome gating; electronic circular; ecd ... See more keywords