Refined Dummy Atom Model of Mg2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy

摘要: Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set accurate force field parameters for metal is highly imperative. extend its application range and improve performance, dummy atom model was refined through simple parameter screening strategy using Mg2+ ion as example. Using AMBER ff03 with TIP3P model, accurately reproduced experimental geometric thermodynamic properties Mg2+. Compared point charge models previous models, yields enhanced performance producing reliable ATP/GTP-Mg2+-protein conformations three metalloenzyme systems single or double centers. Similar to other unbounded failed reproduce Mg–Mg distance favored monodentate binding carboxylate groups, these drawbacks needed be considered care. The outperform...