We report our recent progress in the development of the adaptive-partitioning QM/MM[1,2] for molecular dynamics simulations of proton transfer via the Grutthuss shuttling mechanism. The small QM zone is centered at an explicit proton indicator, whose position gives the approximate location of the excess proton. An automated procedure smoothly updates the location and contents of the QM region on-the-fly as the proton hops. The adaptive-partitioning QM/MM results are benchmarked against conventional QM/MM with a large QM zone. Acknowledgments This work is supported by NSF (CHE-0952337) and Dreyfus Foundation (TH-14-028). [1] Heyden, A.; Lin, H.; Truhlar, D. G. J. Phys. Chem. B 2007, 111, 2231-2241. [2] Pezeshki, S.; Lin, H. J. Chem. Theory Comput. 2011, 7, 3625-3634

Adaptive-partitioning QM/MM dynamics simulations of proton transfer

249th National Meeting (2015)

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