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Article Dans Une Revue Journal of Chemical Physics Année : 2023

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

Une méthode QM / MM d'embedding électrostatique efficace utilisant des conditions aux limites périodiques basées sur des sommes d'Ewald à maille de particules et des opérateurs de charge fittés au potentiel électrostatique

Simone Bonfrate
Nicolas Ferré
Miquel Huix-Rotllant

Résumé

Hybrid quantum mechanics/molecular mechanics (QM/MM) models are successful at describing the properties and reactivity of biological macromolecules. Combining ab initio QM/MM methods and periodic boundary conditions (PBC) is currently the optimal approach for modeling chemical processes in an infinite environment, but frequently, these models are too time-consuming for general applicability to biological systems in a solution. Here, we define a simple and efficient electrostatic embedding QM/MM model in PBC, combining the benefits of electrostatic potential fitted atomic charges and particle-mesh Ewald sums, which can efficiently treat systems of an arbitrary size at a reasonable computational cost. To illustrate this, we apply our scheme to extract the lowest singlet excitation energies from a model for Arabidopsis thaliana cryptochrome 1 containing circa 93 000 atoms, accurately reproducing the experimental absorption maximum.
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Dates et versions

hal-04047850 , version 1 (17-11-2023)

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Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant. An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators. Journal of Chemical Physics, 2023, 158 (2), pp.021101. ⟨10.1063/5.0133646⟩. ⟨hal-04047850⟩
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