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Quantitative Analysis and Correction of Quantum Mechanics/Molecular Mechanics Boundary Artifacts in Adaptive QM/MM Methods
The incorporation of quantum chemical effects of solvation into molecular dynamics simulation has been a challenging issue due to solvent diffusion. To this end, various adaptive quantum mechanics/molecular mechanics (QM/MM) methods have been proposed, in which free solvent exchanges are allowed via a flexible switching of their identities between QM and MM models according to their distances from the QM solute. However, temporal and spatial discontinuities that remain in the standarddoi:10.26434/chemrxiv.7744103 fatcat:6hnug5j3p5efvauydlgyvocd6m