Abstract
Solvation structure and association of γ-aminobutyric acid (GABA) zwitterions in aqueous TFE solutions are investigated using molecular dynamics simulation and the AMBER03 force field. Radial distribution functions are used to discuss the effect of solvents on GABA and vice versa. It is shown that GABA causes structure making among water molecules through kosmotropic effect and structure breaking among water and TFE molecules through chaotropic effect. Moreover, the weighted histogram analysis method (WHAM) is used for the calculation of potential of mean force (PMF) from MD simulations. Using the extracted PMFs, the association free energies and the association equilibrium constants for GABA in TFE and in water are calculated. It is shown that the association of GABA molecules in TFE is more prospective than that in water and the probability of association increases with GABA concentration.
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