ArticleJournal of chemical theory and computation2024
Method and Implementation of Projected Hybrid Orbitals for Treating Multiple Covalent Bonds in Combined QM/MM Calculations.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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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.
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