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Efficient automatic construction of atom-economical QM regions with point-charge variation analysis.
Brandt F, Jacob CR. Brandt F, et al. Phys Chem Chem Phys. 2023 May 24;25(20):14484-14495. doi: 10.1039/d3cp01263h. Phys Chem Chem Phys. 2023. PMID: 37190855
The main challenge to be tackled is the construction of the QM region to make sure to take into account all important parts of the adjacent environment and exclude less important ones. In our previous work [F. Brandt and Ch. R. Jacob, Systematic QM Region Constructi …
The main challenge to be tackled is the construction of the QM region to make sure to take into account all important parts of the adjacent …
Nucleoside Phosphorylases make N7-xanthosine.
Westarp S, Brandt F, Neumair L, Betz C, Dagane A, Kemper S, Jacob CR, Neubauer P, Kurreck A, Kaspar F. Westarp S, et al. Among authors: brandt f. Nat Commun. 2024 Apr 29;15(1):3625. doi: 10.1038/s41467-024-47287-4. Nat Commun. 2024. PMID: 38684649 Free PMC article.
259 results