Opinion: FMO meets MD – Achievements and Future Directions

Abstract

The interplay between the fragment molecular orbital method (FMO) and molecular dynamics (MD) simulations is reviewed. Subsequently, opinions and aspirations related to the further enhancement of this interplay are presented, referring to recent advancements in reactive force fields and machine learning MD, with regard to the simulation of enzymatic reactions. Overall, the interplay between FMO and MD represents a promising frontier in the fields of computational chemistry and quantum life science.