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Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG

2023; American Chemical Society; Volume: 63; Issue: 12 Linguagem: Inglês

10.1021/acs.jcim.3c00530

1549-960X

Charly Empereur‐mot, Kasper B. Pedersen, Riccardo Capelli, Martina Crippa, Cristina Caruso, Mattia Perrone, Paulo C. T. Souza, ‪Siewert J. Marrink, Giovanni M. Pavan,

Spectroscopy and Quantum Chemical Studies

After two decades of continued development of the Martini coarse-grained force field (CG FF), further refinment of the already rather accurate Martini lipid models has become a demanding task that could benefit from integrative data-driven methods. Automatic approaches are increasingly used in the development of accurate molecular models, but they typically make use of specifically designed interaction potentials that transfer poorly to molecular systems or conditions different than those used for model calibration. As a proof of concept, here, we employ