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Quantum-Chemical Study of the Biogenic Amino Acids
Ten amino acids have been subjected to the quantum chemical calculations using the ab initio MO-LCAO-SCF calculations and semiempirical PM3 method. When the geometry optimization started form the X-ray structure confirming the zwitterionic form, the ab initio calculations in vacuo result in the amino acid (canonical) form with the hydrogen atom attached not to the amine but to the carboxylate group. At the optimum geometry a number of properties were evaluated: dipole moment, dipoledoi:10.21203/rs.3.rs-393097/v1 fatcat:5dohinrhq5fvpczxcwzwpzdshi