The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds

We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins. Errors in energy for RHF and MP2 are within 2 kca...

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Detalles Bibliográficos
Autores principales: Steinmann, Casper, Fedorov, Dmitri G., Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2012
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3402534/
https://www.ncbi.nlm.nih.gov/pubmed/22844433
http://dx.doi.org/10.1371/journal.pone.0041117

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3402534/
https://www.ncbi.nlm.nih.gov/pubmed/22844433
http://dx.doi.org/10.1371/journal.pone.0041117

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