Estudo Teórico Das Ligações De Hidrogênio no Sítio Catalítico da Enzima Ecdisona via cálculos QM/MM e Campo de Força Clássico

Abstract

The metabolite 20-hydroxyequidisone is responsible for initiate changes in insectsexosqueleton. This molecule is also associated with supplementary feed and it may be used as inductors in transgenic researches. Therefore the understanding of biochemical process associated with enzyme/molecule interaction is essential to comprehend all the biological phenomenon that the 20-hydroxyequidisone is involved. For this reason the molecular modeling play an important rule to understand which interaction or bond is more important to describe the enzyme/molecule docking. In this work it was performed anoptimization using an ONIOM ( QM/MM) approach based on quantum mechanics/classical mechanics and force field approaches for all enzyme that were compared with experimental hydrogen bond data provided by x ray data. The results show that the calculation using ONIOM (B3LYP/UFF) has more accuracy than Charm force field for entire enzime in order to describe hydrogen bonds in catalytic site.

Keywords

• ONIOM
• Ecdisone
• Charm Force Field