Chamizo González, FranciscoHeredia Mira, Francisco JoséLópez Molina, María FernandaRodríguez Pulido, Francisco JoséGonzález-Miret Martín, María LourdesGordillo Arrobas, Belén2025-09-032025-09-032025Chamizo González, F., Heredia Mira, F.J., López Molina, M.F., Rodríguez Pulido, F.J., González-Miret Martín, M.L. y Gordillo Arrobas, B. (2025). Theoretical Prediction of the Color Expression of Malvidin 3-Glucoside by In Silico Tristimulus Colorimetry: Effects of Structure Conformational Changes and Molecular Interactions. Applied Sciences-Basel, 15 (8), 4238.https://doi.org/10.3390/app15084238.2076-3417https://hdl.handle.net/11441/176673The development of in silico methods for accurately predicting the perceived color of wine pigments is still a challenge for current theoretical approaches. In this work, computational tools (docking and molecular dynamics) in conjunction with TD-DFT calculations and the basis of tristimulus colorimetry in the CIELAB color space were applied to study the molecular mechanisms involved in the color expression of malvidin 3-glucoside. The 3D structure of different malvidin 3-glucoside conformers was obtained, and the theoretical visible spectra were computed, providing insight into the effects of the internal distortions of the flavylium chromophore (involving the dihedral angle) and non-covalent interactions (with a grape seed peptide) on the predicted color due to copigmentation phenomena. The results show a strong relationship between the conformational changes of the flavylium cation and the predicted CIELAB parameters, mainly the hue. The simulated malvidin 3-glucoside–grape seed peptide interactions allowed a good hue prediction of energetically favorable conformations of anthocyanin complexes as part of the comprehensive appearance in wines.application/pdf12 p.engAttribution 4.0 Internationalhttp://creativecommons.org/licenses/by/4.0/Chemical compositionPhenolic compoundsIn silico colorimetryComputational modellingMalvidin 3-glucosideColorTheoretical Prediction of the Color Expression of Malvidin 3-Glucoside by In Silico Tristimulus Colorimetry: Effects of Structure Conformational Changes and Molecular Interactionsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccesshttps://doi.org/10.3390/app15084238