Metallicious: automated force-field parameterization of covalently bound metals for supramolecular structures

Journal article

Metal ions are crucial in many molecules, from small catalysts to MOFs and proteins. These systems are usually studied with classical, quantum, or mixed computational methods. Among classical models, only covalent metal models capture both geometry and charge transfer, but they are slow to set up, especially for large supramolecular structures. We present metallicious, a Python tool that makes force-field parameterization fast and easy for such systems. It has been tested on cages, knots, and MOFs. The parameters it produces match quantum and crystal-structure data well. Molecular dynamics using these parameters gives stable simulations in solvent, unlike those using nonbonded or dummy-cation models. Overall, metallicious simplifies atomistic modeling of supramolecular systems and helps study their dynamics and host–guest behavior. The tool is freely available at GitHub: https://github.com/duartegroup/metallicious.

Authors: Piskorz, TK; Lee, B; Zhan, S; Duarte, F

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Chemical Society
• Journal: Journal of Chemical Theory and Computation
• Volume: 20
• Issue: 20
• Pages: 9060-9071
• Place of publication: United States
• Publication date: 2024-10-07
• Acceptance date: 2024-09-25
• DOI: 10.1021/acs.jctc.4c00850
• EISSN: 1549-9626
• ISSN: 1549-9618
• Pmid: 39373209
• Language: English