Quantum chemical optimizations of Ala-Gly di- and tripeptides
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Quantum chemical simulations of reactants and products for aa dimerization Software: Gaussian v16 RevA.03 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. See readme.txt file for a detailed list of files and directories.
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2024-10-10
