Theoretical Study of Cooper ative effects in Į-gl ycylglycine clusters

An i mportant concept in t he theory o f hydrogen bonding matters is hydrogen bond cooperativity that can be considered com putationally using ab initio and DFT methods. The most studies have been focused on small molecules as models. However, little information is available on the real biologically syste ms [۱-۲]. Į-glycylglyci ne (Į-glygly ) as a important dipeptide , which plays a cons iderable role in the protein structures, can prove the existen ce of the cooperative effects in the NC=O...H- N interactio n. This paper reports some structura l and spectroscopic parameters about H-bondi ng cooperati vity effect in linear cr ystalline Į-g lygly clusters such as H-bonds lengths, Nuclear Quadruple Resonan ce (NQR) and Natural Bond Orbitals (NBO).

کلیدواژه ها:

Hydrogen-bondi ng ، cooperativity ، DFT ، Glycylglycine ، NQR ، NBO.