Title: Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution

Authors (8): S. J. Bennie, N. Lawan, S. J. Macrae, F. R. Manby, A. J. Mulholland, K. E. Ranaghan, D. Shchepanovska, J. Zurek

Themes: Biocatalysis (2019)

DOI: 10.1021/acs.jcim.8b00940

Citations: 27

Pub type: article-journal

Publisher: American Chemical Society (ACS)

Issue: 5

License:

Publication date(s): 2019/05/28 (print) 2019/02/22 (online)

Pages: 2063-2078

Volume: 59 Issue: 5

Journal: Journal of Chemical Information and Modeling

Link: https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.8b00940

URL: http://dx.doi.org/10.1021/acs.jcim.8b00940

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