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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Détails bibliographiques
Publié dans:PeerJ
Auteurs principaux: Kromann, Jimmy C., Christensen, Anders S., Cui, Qiang, Jensen, Jan H.
Format: Artigo
Langue:Inglês
Publié: PeerJ Inc. 2016
Sujets:
Biophysics
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4860304/
https://ncbi.nlm.nih.gov/pubmed/27168993
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.7717/peerj.1994
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