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Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
In this study, the automated fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) method was applied for NMR chemical shift calculations of protein-ligand complexes. In the AF-QM/MM approach, the protein binding pocket is automatically divided into capped fragments (within ~200 atoms) for...
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| Veröffentlicht in: | Front Chem |
|---|---|
| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Frontiers Media S.A.
2018
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5952040/ https://ncbi.nlm.nih.gov/pubmed/29868556 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2018.00150 |
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