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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Bibliographic Details
Published in:PeerJ
Main Authors: Kromann, Jimmy C., Christensen, Anders S., Cui, Qiang, Jensen, Jan H.
Format: Artigo
Language:Inglês
Published: PeerJ Inc. 2016
Subjects:
Biophysics
Online Access: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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