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Limitations of Classical Force Fields for Metal Coordination Modes in Proteins: A Multilevel Study of Ca$^{2+}$ in Integrin $\alpha_V\beta_3$

arXiv Physics Tuesday 30 June 2026, 04:08 UTC By Levy Andrea, Frigerio Giulia, Grollier Jules, Siani Paulo, Di Valentin Cristiana, Rothlisberger Ursula 1 min read
Key Points

arXiv:2606.28463v1 Announce Type: new Abstract: Standard biomolecular force fields often present limitations in modeling metal coordination modes. Here, we combined classical and QM/MM molecular dynamics simulations to investigate the Ca$^{2+}$ mediated binding of cRGD to integrin $\alpha_V\beta_3$.

arXiv:2606.28463v1 Announce Type: new Abstract: Standard biomolecular force fields often present limitations in modeling metal coordination modes. Here, we combined classical and QM/MM molecular dynamics simulations to investigate the Ca$^{2+}$ mediated binding of cRGD to integrin $\alpha_V\beta_3$. The results demonstrate the inherent limitations of fixed-point-charge force fields in reproducing asymmetric binding modes and highlight the value of QM-based multilevel approaches to assess the correctness and accuracy of FF models and capture metal coordination modes in complex biomolecular systems.
Integrin (LOCATION) QM (LOCATION) FF (ORG)
Originally published by arXiv Physics Read original →

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