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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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Bibliografiska uppgifter
I publikationen:Front Chem
Huvudupphovsmän: Jin, Xinsheng, Zhu, Tong, Zhang, John Z. H., He, Xiao
Materialtyp: Artigo
Språk:Inglês
Publicerad: Frontiers Media S.A. 2018
Ämnen:
Länkar: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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