Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations

Ruoqi Zhao, Yingjie Wang, Jiali Gao, Jun Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

The projected hybrid orbital (PHO) method for treatment of multiple boundary atoms introduces a novel solution for handling the covalent connection between quantum mechanical (QM) and molecular mechanical (MM) regions in QM/MM calculations. By projecting the QM basis, typically adequately large for computational accuracy, onto a secondary minimal basis set on the boundary atom, it preserves electronic interactions between the two regions without system-specific parameters. Applicable in both ab initio wave function theory and density functional theory, PHO has been shown to maintain structural and electronic integrity across various systems. It offers key advantages over traditional QM/MM methods, such as avoiding modification of MM charge distribution and energy corrections, while being flexible for biochemical systems and potentially broader QM/QM embedding frameworks.

Original languageEnglish (US)
Pages (from-to)10574-10587
Number of pages14
JournalJournal of Chemical Theory and Computation
Volume20
Issue number23
DOIs
StatePublished - Dec 10 2024
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2024 American Chemical Society.

PubMed: MeSH publication types

  • Journal Article

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