Classical fixed-charge force fields fail to reproduce asymmetric Ca2+ binding modes in integrin αVβ3, unlike QM/MM simulations.
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Limitations of Classical Force Fields for Metal Coordination Modes in Proteins: A Multilevel Study of Ca$^{2+}$ in Integrin $\alpha_V\beta_3$
Classical fixed-charge force fields fail to reproduce asymmetric Ca2+ binding modes in integrin αVβ3, unlike QM/MM simulations.