Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-l-alanine-N′-methylamide. An exploratory ab initio study

N-methylation is a naturally occurring modification in small peptides, e.g. antibiotics that can effect the conformational preferences of the molecule as well as the ease of trans to cis isomerization of the involved peptide bond. In the present exploratory study we have calculated the potential energy surface of both N-acetyl-l-alanine-N′-methylamide and N-acetyl-N-methyl-l-alanine-N′-methylamide at the RHF/3-21G level of theory with a …