Parametrization of combined quantum mechanical and molecular mechanical methods: bond-tuned link atoms

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Abstract

Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent bonds cut by the QM−MM boundary, it has been proposed previously to use a scheme with system-specific tuned fluorine link atoms. Here, we propose a broadly parametrized scheme where the parameters of the tuned F link atoms depend only on the type of bond being cut. In the proposed new scheme, the F link atom is tuned for systems with a certain type of cut bond at the QM−MM boundary instead of for a specific target system, and the resulting link atoms are call bond-tuned link atoms. In principle, the bond-tuned link atoms can be as convenient as the popular H link atoms, and they are especially well adapted for high-throughput and accurate QM/MM calculations. Here, we present the parameters for several kinds of cut bonds along with a set of validation calculations that confirm that the proposed bond-tuned link-atom scheme can be as accurate as the system-specific tuned F link-atom scheme.

Original languageEnglish (US)
Article number1309
JournalMolecules
Volume23
Issue number6
DOIs
StatePublished - 2018

Bibliographical note

Funding Information:
Acknowledgments: This work was supported as part of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award DE-SC0012702. The authors acknowledge the Minnesota Supercomputing Institute (MSI) and National Energy Research Scientific Computing Center (NERSC) under Grant No. 90809 for providing computing resources.

Publisher Copyright:
© 2018 by the authors.

Keywords

  • Electrostatics
  • Molecular modeling
  • Multiscale modeling
  • QM/MM

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