Ranking the energy minima of the 20 natural amino acids using conceptual tools

Using the energy components associated with density-functional theory (DFT) calculations and various descriptors from the density-functional reactivity theory (conceptual DFT), we explore which chemical effects are most important for determining the ordering the conformers of the twenty natural amino acids in terms of their relative energetic stability. Electrostatic and steric (alternatively, electrostatic and exchange–correlation) …