Abstract
Abstract 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.
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