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Updated: May 29, 2025

Modeling Fast-scan Cyclic Voltammetry Data from Electrically Stimulated Dopamine Neurotransmission Data Using QNsim1.0
Published on: June 5, 2017
Theoretical study on the conformation-dependent charge transfer of the excited state of dopamine
Huan An1,2, Asiya1, Gulmire Yaermaimaiti1
1Xinjiang Key Laboratory for Luminescence Minerals and Optical Functional Materials, School of Physics and Electronic Engineering, Xinjiang Normal University, Urumqi, 830054, China.
Abstract:
Clarifying the relationship between conformation and charge transfer is crucial for understanding the functional mechanisms of molecules in organisms. Theoretical calculations of dopamine, N,N-dimethyldopamine, and N,N-dihydroxydopamine were related to conformation and charge transfer, and the charge transfer of the excited state was clearly characterized. First, the stable configuration of the ground state of the molecule was optimized, and the potential energy of the ionic state was scanned to select all conformations, except for the chiral problem. Subsequently, the CAM-B3LYP/aug-cc-pVTZ method was used to excite the molecule, and the excitation types of the first five excited states of the molecule were discussed. Finally, the charge transfer of the molecule was calculated, and the charge transfer of the different conformations was analyzed in detail. Through charge transfer, it has been speculated that dopamine molecules exist in a coiled state in an organism and interact with water to form N,N-dihydroxydopamine, or hydrogen bonds for better information transmission.
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