Abstract
The DNA replication is catalyzed by DNA polymerases upon the nucleophile activation via proton transfer on the corresponding nucleotide of the growing template strand in order to trigger the nucleophilic attack on the incoming nucleotide and release of pyrophosphate as leaving group. In the present work, a computational study on the enzyme catalysis mechanism of the DNA polymerase β was carried out in order to assess changes in the energetics when acidic residues in the active site are mutated. The electrostatic environment in the active site is indeed strongly dependent on the catalytic effects of the magnesium ions for both native and mutant enzyme.
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