  In the present work, molecular dynamics study of diffusion of Gamma
Aminobutyric acid in water at different temperatures 298.2 K, 303.2 K, 313.2 K,
323.2 K, 333.2 K have been performed. The solute and solvent is modeled using
OPLS AA platform. The structure of the system is analyzed using RDF of
different atom or molecule pairs. In all the cases, at least two or more peaks
were obtained which suggests appreciable amount of interaction between atoms
and molecules. The self diffusion coefficient of GABA and water is calculated
from mean square displacement (MSD) plot using Einstein's relation. Binary
diffusion coefficient is obtained from self diffusion coefficient using
Darken's relation. Binary diffusion coefficient agrees well with the previously
reported experimental data within an error of around 7%. The temperature
dependence of self diffusion coefficients of GABA in water follows the
Arrhenius behaviour. With the help of Arrhenius plot, we estimate the
activation energy. The activation energy of water agrees well with the
previously reported experimental data within an error of around 17%.
