Metallicious: Automated Force-Field Parameterization of Covalently Bound Metals for Supramolecular Structures

Area of Science:

• Computational Chemistry
• Materials Science
• Supramolecular Chemistry

Background:

• Metal ions are crucial in diverse molecular structures like metal-organic frameworks (MOFs) and proteins.
• Accurate computational modeling of these systems is essential but challenging due to complex parameterization.
• Classical force fields often struggle to capture geometries and charge transfer effects of metal ions.

Purpose of the Study:

• To introduce metallicious, a Python tool for efficient force-field parameterization of supramolecular structures containing metal ions.
• To streamline the parameterization process for complex, repetitive supramolecular systems.
• To facilitate atomistic modeling and understanding of dynamic properties and host-guest interactions in metallosupramolecular systems.

Main Methods:

• Development of the metallicious Python tool for automated force-field parameter generation.
• Testing metallicious on diverse supramolecular systems including cages, knots, and MOFs.
• Benchmarking parameter accuracy against quantum calculations and crystal structure data.
• Performing molecular dynamics simulations in explicit solvent using parameters generated by metallicious.

Main Results:

• Metallicious successfully generated accurate force-field parameters for various supramolecular structures.
• Parameters reproduced reference properties from quantum calculations and experimental crystal structures.
• Molecular dynamics simulations using metallicious parameters yielded stable results in explicit solvent.
• The tool demonstrated superior performance compared to nonbonded and cationic dummy models.

Conclusions:

• Metallicious significantly simplifies and accelerates the atomistic modeling of metallosupramolecular systems.
• The tool enables reliable simulations of dynamic properties and host-guest interactions.
• Metallicious is a valuable resource for computational chemists and materials scientists working with metal-containing supramolecular structures.