Computer simulation of the interaction of Cu(I) with Cys residues at the binding site of the yeast metallochaperone Cu(I)-Atx1

Article Abstract:

A combination of quantum and molecular mechanics methods using the density functional theory (DFT) is employed to study and analyze the interaction of Cu(I) with Cys residues at the binding site of the yeast metallochaperone protein, Cu(I)-Atx1. The results show that the amide bands' frequencies of the residues are highly affected by the presence of the copper atom, hence providing bands that can be used in noticing changes in the binding site during the interaction.

Analysis, Computer simulation, Computer-generated environments, Molecular chaperones

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Reaction of hydrogen with Ag(111): Binding states, minimum energy paths, and kinetics

Article Abstract:

The interaction of atomic and molecular hydrogen with the Ag(111) surface is explored along with the site preference for adsorption, ordered structures and energy barriers for H diffusion and H recombination by using periodic density functional total-energy calculations. The permeability of H atoms through the recombination energy barrier is large at low temperatures, increasing the rate constant of [H.sub.2] desorption due to quantum tunneling effects.

Chemical bonds

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Theory of non-Markovian rate processes

Article Abstract:

Multidimensional reaction kinetic equation with a general time evolution operator and a reaction sink function are used for deriving exact expressions for the survival probability, reaction time distribution and mean reaction time by using the projection operator method. This method is used for studying the non-Markovian dispersive kinetics.

Markov processes

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