Journal of the American Chemical Society, Vol.116, No.4, 1528-1532, 1994
Stabilization of Helices in Glycine and Alanine Dipeptides in a Reaction Field Model of Solvent
We present molecular orbital calculations of the full conformational space of blocked glycine and alanine dipeptide in the presence of a reaction field representation of water. Secondary structures of right- and left-handed helices are found, in contrast to recent gas-phase results, indicating that the origin of helical stabilization in dipeptides is strictly due to environment. Limitations of the reaction field model and the various implications of stabilization due to environment are discussed.
Keywords:LOW-ENERGY CONFORMERS;AMINO-ACIDS;CONFORMATIONAL-ANALYSIS;GEOMETRY OPTIMIZATION;MOLECULAR-STRUCTURES;FORMING TENDENCIES;ABINITIO SCF;CRYSTAL DATA;STABILITY;DYNAMICS