Molecular dynamics simulation studies of dopamine aqueous solution

• Published in: Journal of molecular liquids Vol. 230; pp. 137 - 142
• Main Authors: Zhou, Min, Cheng, Ke, Jia, Guo-zhu
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2017
• Subjects: Aqueous dopamine solution; Hydrogen bond dynamics; Molecular dynamics simulations; Tetrahedral structure; Molecular dynamics simulations; Tetrahedral structure; Aqueous dopamine solution; Hydrogen bond dynamics
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2016.11.079

The structure, transport properties and hydrogen bond dynamics of aqueous dopamine solution were calculated via molecular dynamics simulations. The impact of ascorbic acid and uric acid on the structure of water was also investigated. With increasing the concentration of dopamine, the coordination number, tetrahedral order parameter and self-diffusion coefficient decreasing. The coordination number obtained by our simulation is in agreement with the available experimental data. A hydration shell of dopamine and shorter H-bond lifetimes with respect to the water-water system is observed. [Display omitted] •Combining MD simulation and DFT to study the microscopic properties of aqueous dopamine solution.•The local structure of water was weakly effect by dopamine, ascorbic acid and uric acid.•The transport and hydrogen bond dynamics properties are impact due to form a distinct first hydration shell.