Ab initio molecular computations were carried out on N-formyl-L- asparaginamide at the RHF/3-21G level of theory and N-acetyl-L-asparagine N- methylamide at the RHF/3-21G and RHF/6-31G(d) levels of theory in their γ(L) backbone conformation. All side-chain conformations were explored for the parent amino acid diamide. The propanoic acidamide was used to model the idealized motion of the side-chain. (C) 2000 Elsevier Science B.V.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry