
Báo cáo khoa học: Insight into the phosphodiesterase mechanism from combined QM ⁄ MM free energy simulations
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Molecular dynamics simulations employing a combined quantum mechani-cal and molecular mechanical potential have been carried out to elucidate the reaction mechanism of the hydrolysis of a cyclic nucleotide cAMP sub-strate by phosphodiesterase 4B (PDE4B).
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