Towards a barrier height benchmark set for biologically relevant systems

We have collected computed barrier heights and reaction energies (and associated model structures) for five enzymes from studies published by Himo and co-workers. Using this data, obtained at the B3LYP/6- 311+G(2d,2p)[LANL2DZ]//B3LYP/6-31G(d,p) level of theory, we then benchmark PM6, PM7, PM7-TS, an...

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Detalles Bibliográficos
Autores principales: Kromann, Jimmy C., Christensen, Anders S., Cui, Qiang, Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: PeerJ Inc. 2016
Materias:
Biophysics
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4860304/
https://www.ncbi.nlm.nih.gov/pubmed/27168993
http://dx.doi.org/10.7717/peerj.1994

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4860304/
https://www.ncbi.nlm.nih.gov/pubmed/27168993
http://dx.doi.org/10.7717/peerj.1994

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