Modeling GTP hydrolysis in RasGAP protein complex

Abstract

Fragmented molecular orbitals and combined quantum mechanics–molecular mechanic methods are applied to calculate the geometry configurations and relative energies of the intermediates of GTP hydrolysis in a RasGAP protein complex. It was proved that the hydrolysis of the GTP P–O bond results in the formation of inorganic phosphate H₂PO₄^- and the tautomerization of the side chain of Gln61 to the imide form.