Transport properties of aqueous solution of γ-aminobutyric acid

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 gamma-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. (c) 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Automated summary

Transportation of amino acids in an aqueous medium is vital for supporting life processes. This study used classical molecular dynamics simulation to investigate the transportation properties of gamma-aminobutyric acid (GABA) in a water environment. Diffusion coefficients of GABA and water molecules, as well as their binary diffusion coefficient, were estimated at different temperatures. The study also examined the effect of system size on diffusion coefficients and viscosity coefficients of the solvent. Additionally, the temperature dependence of the diffusion coefficient and the hydrogen bonds between the solute and solvent were analyzed.