Theoretical study of the potential energy surface of N-formyl-L-cysteine-amide by using a genetic algorithm multi niche crowding

Abstract

The generation of molecular structures constituting the conformational space of trans-N-For-L-Cys-NH2 was accomplished using the genetic algorithm MNC coupled to the semi-empirical AM1 method, AM1/GA-MNC. The structural and energy analysis of the obtained conformational space E=E(,ψ) locates 7 regions or minima ɣL, ɣD, L, D, L, ɛD and ɛL. The combination of these folds to structuring modes adopted by the side chain CH2-SH has allowed us to identify 27 stable geometric structures. The regions corresponding to helical folds αD and αL are not favorable for the system that is the subject of current study.Capsule Summary: Molecular structure of trans-N-For-L-Cys-NH2 was studied using the genetic algorithm MNC coupled to the semi-empirical AM1 method, AM1/GA-MNC and combination of the folds to structuring modes adopted by the side chain CH2-SH revealed the possibility of 27 stable geometric structures of N-For-L-Cys-NH2. Cite This Article As: