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Dr. Paulo J. Amorim Madeira, Dr. Pedro D. Vaz, Dr. R. J. N. Bettencourt da Silva and Prof. M. Helena Florêncio Can Semi-empirical Calculations Help Solve Mass Spectrometry Problems? Protonation Sites and Proton Affinities of Amino Acids ChemPlusChem 78

Article first published online: 13 AUG 2013 | DOI: 10.1002/cplu.201300173

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Time-saving methods: The feasibility of using semi-empirical calculations to solve mass spectrometry problems is reported. The protonation sites and proton affinities of the 20 amino acids were calculated using a quantum chemistry program, MOPAC2012. The results clearly show that semi-empirical calculations can solve problems specific to mass spectrometry in a time-efficient manner compared with DFT and ab initio methods (see figure).

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