Molecular dynamics free energy simulations of ATP:Mg2+ and ADP:Mg2+ using the polarizable force field AMOEBA
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ATPases and GTPases are two important classes of protein that play critical roles in energy transduction, cellular signaling, gene regulation and catalysis. These proteins use cofactors such as nucleoside di and tri-phosphates (NTP, NDP) and can detect the dif... ...
