Probing solution conformations of l-DOPA: Integration of experiment and simulation via vibrational optical activity

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 313; p. 124119
• Main Authors: Spasovová, Monika, Kapitán, Josef, Jílek, Štěpán, Siddhique Para Kkadan, Mohammed, Klener, Jakub, Scott Lynn Jr, Nicolas, Kopecký Jr, Vladimír, Baumruk, Vladimír, Profant, Václav
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.05.2024
• Subjects: Conformational equilibrium characterization; DFT spectral simulations; L-DOPA; MD simulations; ROA; VCD; MD simulations; Conformational equilibrium characterization; DFT spectral simulations; ROA; VCD; L-DOPA

[Display omitted] •Detailed conformational analysis of solvated l-DOPA in acidic conditions using MD and DFT.•Obtaining state-of-the-art VOA spectra of l-DOPA in an acidic aqueous solution.•Refined conformer ratios based on experimental data, thus improving simulation accuracy.•Paving the way for fu...