SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses
Language English Country United States Media print-electronic
Document type Research Support, Non-U.S. Gov't, Letter
- MeSH
- Quantum Theory * MeSH
- Ligands MeSH
- Metalloproteins metabolism MeSH
- Thermodynamics MeSH
- Protein Binding MeSH
- Publication type
- Letter MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Ligands MeSH
- Metalloproteins MeSH
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.
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