Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg2+ ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg2+. Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg2+-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg–Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperform...
['Yang Jiang', 'Haiyang Zhang', 'Wei Feng', 'Tianwei Tan']
I am writing a research paper on a idea Refined Dummy Atom Model of Mg2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy
[{"from": "human", "value": "I am writing a research paper on a idea Refined Dummy Atom Model of Mg2+ by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg2+ ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg2+. Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg2+-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg\u2013Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperform..."}]