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MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations

Year: 2026

Type: article

Abstract: Atomistic molecular dynamics (MD) simulations were performed on isocitrate dehydrogenase 1 (IDH1), a dimeric, magnesium-dependent enzyme that catalyzes the oxidative decarboxylation of isocitrate to 2-oxoglutarate (αKG). The force field parameters used to simulate the chain B monomer were derived from QM/MM calculations combined with force matching.

Source: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.18416480

Authors: Shivakumar, Sachin, Frumenzio, Giorgia, Musiani, Francesco, Affinito, Fabio, Ippoliti, Emiliano, Raghavan, Barath, Rossetti, Giulia, Mandelli, Davide, Carloni, Paolo

Institutions: University of Bologna, Cineca, Forschungszentrum Jülich, RWTH Aachen University

Topic: Protein Structure and Dynamics

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: green

OpenAlex ID: W7157232009

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