Quantum chemical optimizations of Ala-Gly di- and tripeptides

<p>Quantum chemical simulations of reactants and products for aa dimerization</p> <p>Software: Gaussian v16 RevA.03</p> <p>The "thermochemistry" archive refers to thermochemical calculations of reactants and products for condensation of Alanine, Glycine and boric acid. Geometry optimizations were carried out at the B3LYP/6-311G** level of theory, both in vacuo and in water in a polarized continuum fashion.&nbsp;</p> <p>See readme.txt file for a detailed list of files and directories.</p>