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We present a structural data set of the 20 proteinogenic amino acids andtheir amino-methylated and acetylated (capped) dipeptides. Differentprotonation states of the backbone (uncharged and zwitterionic) were consideredfor the amino acids as well as varied side chain protonation states.Furthermore, we studied amino acids and dipeptides in complex with divalentcations (Ca2+, Ba2+, Sr2+, Cd2+, Pb2+, and Hg2+). The database covers theconformational hierarchies of 280 systems in a wide relative energy range of upto 4 eV (390 kJ/mol), summing up to an overall of 45,892 stationary points onthe respective potential-energy surfaces. All systems were calculated on equalfirst-principles footing, applying density-functional theory in the generalizedgradient approximation corrected for long-range van der Waals interactions. Weshow good agreement to available experimental data for gas-phase ionaffinities. Our curated data can be utilized, for example, for a widecomparison across chemical space of the building blocks of life, for theparametrization of protein force fields, and for the calculation of referencespectra for biophysical applications.

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids