Research data from in silico analyses of the structural and electronic properties of α-/γ-aminobutyric acids and their interactions with Canavalia brasiliensis seed lectin.

Data inputs from the in silico evaluation of the work entitled "The structural and electronic properties of α-/γ-aminobutyric acids and their interactions with Canavalia brasiliensis seed lectin.". The data correspond to the structures obtained by molecular docking, used to prepare the trajectories via CHARMM-GUI and executed in AMBER. Also included are the data used for the Density Functional Theory (DFT) calculation of the structural and electronic properties of the hormones α-/γ-aminobutyric acids (AABA/GABA). Finally, the script used for the entropy calculation by the "Interaction Entropy" method, from the data obtained by the calculation of binding free energy by MM-GBSA present in AMBERTOOLS, is also included.