Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

Autor: Jitnapa Sirirak, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, Adrian J. Mulholland

Publikováno v: PeerJ Physical Chemistry, Vol 2, p e8 (2020)

To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested

Externí odkaz: https://doaj.org/article/e5e9a64ab99a4c4c8f84245bf73d461c

Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

Autor: Adrian J. Mulholland, Narin Lawan, Jeremy N. Harvey, Marc W. van der Kamp, Jitnapa Sirirak

Publikováno v: PeerJ Physical Chemistry, Vol 2, p e8 (2020)
Srirarak, J, Lawan, N, Van der Kamp, M W, Harvey, J N & Mulholland, A J 2020, ' Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes ', PeerJ . https://doi.org/10.7717/peerj-pchem.8

To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2f52ee7ffdc2c1c3de6f38072013e3a
https://doi.org/10.7717/peerj-pchem.8

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