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SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses
A. Pecina, S. Haldar, J. Fanfrlík, R. Meier, J. Řezáč, M. Lepšík, P. Hobza,
Journal of chemical information and modeling.
2017 ;
57 (2) :
127-132.
[pub] 20170117
Language English Country United States
Document type Journal Article
Persistent link
https://www.medvik.cz/link/bmc17031171
- MeSH
- Quantum Theory * MeSH
- Ligands MeSH
- Metalloproteins metabolism MeSH
- Thermodynamics MeSH
- Protein Binding MeSH
- Publication type
- Journal Article 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 Zn(2+)···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.
References provided by Crossref.org
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