Back to Search
Start Over
Statistics-based model for basis set superposition error correction in large biomolecules.
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2012 Jun 07; Vol. 14 (21), pp. 7795-9. Date of Electronic Publication: 2012 Feb 29. - Publication Year :
- 2012
-
Abstract
- We describe a statistics-based model for the estimation of basis set superposition error (BSSE) for large biomolecular systems in which molecular fragment interactions are classified and analyzed with a linear model based on a bimolecular proximity descriptor. The models are trained independently for different classes of molecular interactions, quantum methods, and basis sets. The predicted fragment BSSE values, along with predicted uncertainties, are then propagated throughout the supermolecule to yield an overall estimate of BSSE and associated uncertainty. The method is described and demonstrated at the MP2/6-31G* and MP2/aug-cc-pVDZ levels of theory on a protein-ligand complex, a small helical protein, and a set of native and decoy folds of the Pin1 WW domain.
Details
- Language :
- English
- ISSN :
- 1463-9084
- Volume :
- 14
- Issue :
- 21
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 22377839
- Full Text :
- https://doi.org/10.1039/c2cp23715f