Probing solution conformations of l-DOPA: Integration of experiment and simulation via vibrational optical activity - Spasovová, Monika; Kapitán, Josef; Jílek, Štěpán; Siddhique Para Kkadan, Mohammed; Klener, Jakub; Scott Lynn Jr, Nicolas; Kopecký Jr, Vladimír; Baumruk, Vladimír; Profant, Václav (Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024)
Keywords: Conformational equilibrium characterization; DFT spectral simulations; L-DOPA; MD simulations; ROA; VCD; MD simulations; Conformational equilibrium characterization; DFT spectral simulations; ROA; VCD; L-DOPA