Differential Protein Dynamics of Regulators of G-Protein Signaling: Role in Specificity of Small-Molecule Inhibitors

With the example of a Pt13 cluster under a pressure of hydrogen, it is shown from first-principle calculations that low energy metastable structures of the cluster can play a major role for catalytic reactivity and that hence consideration of the global minimum structure alone can severely underestimate the activity. A modified genetic algorithm is proposed to comprehensively search for the low energy metastable ensemble (LEME) structures instead of merely the global minimum structure.The results demonstrate that although the number of accessible metastable structures is reduced under reaction condition for Pt13 clusters.