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- W2562202281 endingPage "132" @default.
- W2562202281 startingPage "127" @default.
- W2562202281 abstract "We have recently introduced the “SQM/COSMO” scoring function which combines a semiempirical quantum mechanical description of noncovalent interactions at the PM6-D3H4X level and the COSMO implicit model of solvation. This approach outperformed standard scoring functions but faced challenges with a metalloprotein featuring a Zn2+···S– interaction. Here, we invoke SCC-DFTB3-D3H4, a higher-level SQM method, and observe improved behavior for the metalloprotein and high-quality results for the other systems. This method holds promise for diverse protein–ligand complexes including metalloproteins." @default.
- W2562202281 created "2017-01-06" @default.
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- W2562202281 date "2017-01-17" @default.
- W2562202281 modified "2023-10-17" @default.
- W2562202281 title "SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein–Ligand Poses" @default.
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- W2562202281 doi "https://doi.org/10.1021/acs.jcim.6b00513" @default.
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