Ab initio models for receptor–ligand interactions in proteins. Part 1. Models for asparagine, glutamine, serine, threonine and tyrosine

Abstract

Model compounds to be used in quantum mechanical receptor–ligand model calculations have been generated for the amino acids asparagine, glutamine, serine threonine and tyrosine using 3-21G and 6-31G basis sets. Interaction energy surfaces of the amino acids and candidate model compounds have been studied using methanol as a probe molecule. Acetamide is found to model asparagine and glutamine, ethanol serine and threonine, and phenol tyrosine. In the case of phenol, the splicing of basis set technique is found to be useful in further reducing the computational demands of the model compound.