The Li lab is one of the primary groups that is developing the 12-6-4 model for metal ions. Dr. Li has proposed the 12-6-4 model with Dr. Merz in 2014 (J. Chem. Theory Comput. 2014, 10, 289-297.), where the additional C4 term was proposed to take the ion-induced dipole interaction into account. The 12-6-4 showed better accuracy and transferability than the 12-6 model due to its physical robustness, although with trivial additional computational costs. The 12-6-4 model has been widely employed in simulating metal ions in various chemical, biological, and materials systems, following are some represetative examples:

    (1) The cheating effect of chemical ligands: J. Am. Chem. Soc. 2018, 140, 15166-15169.

    (2) Ion binding thermodynamics in metalloproteins: J. Am. Chem. Soc. 2020, 142, 6365-6374.

    (3) Cation-pi interactions in proteins and protein-ligand interactions: J. Chem. Theory Comput. 2020, 16, 7184-7194.

    (4) Ion transport in biological ion channels: J. Chem. Inf. Model. 2024, 64, 974-982.

    (5) Lanthanide transport in MoS2 channels: Sci. Adv. 2024, 10, eadh1330.

    (6) Molecular adsorption in metal-organic frameworks: Mol. Simul. 2023, 49, 1135-1142.

For more details of the 12-6-4 model, please check Dr. Li’s Google Scholar webpage.