Barely Significant

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Although the simulations presented here were unable to reach equilibrium owing to the relatively high computational cost, it was possible to trace a clear trend that is compatible with the experimental findings and, in particular, I have found the following: (i) starting from a completely neutral system, only a limited proton migration from the acetic acid toward the triethylamine is seen and the formation of the triethylammonium acetate ionic liquid occur
A clear trend can be observed: the rate of ligand diffusion into the protein (k 1 ) decreases in the O 2 > NO > CO in all proteins, which most likely originates from the increasing size of the ligands and possibly increasing polarity.