Abstract
Transportation of amino acids throughout the body is an essential mechanism to support life processes. Transportation phenomena such as diffusion, viscosity, etc., of amino acids in an aqueous medium are useful to understand their inter- and intra-molecular interactions. In this work, we performed classical molecular dynamics simulation to study the transportation properties of γ-aminobutyric acid (GABA) in an aqueous environment. Self-diffusion coefficients of both GABA and water molecules as well as their binary diffusion coefficient were estimated at different temperatures. This work was further extended to estimate the effect of system size on diffusion coefficients and the viscosity coefficients of the solvent. In addition, the temperature dependence of the diffusion coefficient was studied utilizing an Arrhenius plot. The outcomes were compared with previously reported values. Furthermore, the number of hydrogen bonds between the solute and the solvent as well as the solvent accessible surface area of the solute was studied.
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