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Model for the fast estimation of basis set superposition error in biomolecular systems
Basis set superposition error (BSSE) is a significant contributor to errors in quantum-based energy functions, especially for large chemical systems with many molecular contacts such as folded proteins and protein-ligand complexes. While the counterpoise method has become a standard procedure for co...
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| Hoofdauteurs: | , , |
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| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
American Institute of Physics
2011
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3212865/ https://ncbi.nlm.nih.gov/pubmed/22010701 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3641894 |
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