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Hybrid quantum mechanics / molecular mechanics (QM/MM) models successfullydescribe the properties of biological macromolecules. However, most QM/MMmethodologies are constrained to unrealistic gas phase models, thus limitingtheir applicability. In the literature, several works have attempted to definea QM/MM model in periodic boundary conditions (PBC) but frequently the modelsare too time-consuming for general applicability to biological systems insolution. Here, we define a simple and efficient electrostatic embedding QM/MMmodel in PBC combining the benefits of electrostatic potential fitted (ESPF)atomic charges and particle-mesh Ewald sums, that can efficiently treat systemsof arbitrary size at a reasonable computational cost. To illustrate this, weapply our scheme to extract the lowest singlet excitation energies from a modelfor arabidopsis thaliana cryptochrome 1 containing circa 93000 atoms,reproducing accurately the experimental absorption maximum.

An efficient electrostatic embedding QM/MM method using periodic  boundary conditions based on particle-mesh Ewald sums and electrostatic  potential fitted charge operators