Cangitoxin time–resolved absorption and resonance FT–IR and raman biospectroscopy and density functional theory (DFT) investigation of vibronic–mode coupling structure in vibrational spectra analysis
Alireza Heidari, Jennifer Esposito, Angela Caissutti
Abstract
Cangitoxin, also known as CGTX or CGX, is a toxin purified from the venom of the sea anemone Bunodosoma cangicum, which most likely acts by prolonging the inactivation of voltage-gated sodium channels (NaV channels). Density Functional Theory (DFT) is one of the most powerful calculation methods for electronic structures Numerous results have been previously studied and indicate successful use of these methods The theory is one of the most appropriate methods for simulating the vibrational wavenumbers, molecular structure as well as total energy. It may be useful to initially
Topics & Concepts
Vibronic couplingDensity functional theoryRaman spectroscopyResonance (particle physics)Coupling (piping)Molecular physicsAbsorption (acoustics)Materials scienceNuclear magnetic resonanceAtomic physicsChemistryComputational chemistryPhysicsOpticsExcited stateMetallurgyComposite materialSpectroscopy Techniques in Biomedical and Chemical ResearchInfrared Thermography in Medicine