Ab initio ONIOM-molecular dynamics (MD) study on the deamination reaction by cytidine deaminase.

Abstract

We applied the ONIOM-molecular dynamics (MD) method to the hydrolytic deamination of cytidine by cytidine deaminase, which is an essential step of the activation process of the anticancer drug inside the human body. The direct MD simulations were performed for the realistic model of cytidine deaminase by calculating the energy and its gradient by the ab… (More)

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