A theoretical study of supramolecular aggregation of polydopamine tetramer subunits in aqueous solution

• Main Authors: Yana, Janchai, Chiangraeng, Natthiti, Nimmanpipug, Piyarat, Lee, Vannajan Sanghiran
• Format: Article
• Published: Elsevier Sceince Inc 2021
• Subjects: QC Physics; QD Chemistry; TK Electrical engineering. Electronics Nuclear engineering
• Online Access: http://eprints.um.edu.my/26754/

Conformational search for the most stable geometry connection of 16 sets of polydopamine (PDA) tetramer subunits has been systematically investigated using density functional theory (DFT) calculations. Our results indicated that the more planar subunits are, the more stable they are. This finding is...