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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Detalles Bibliográficos
Autores principales: Jin, Xinsheng, Zhu, Tong, Zhang, John Z. H., He, Xiao
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5952040/
https://www.ncbi.nlm.nih.gov/pubmed/29868556
http://dx.doi.org/10.3389/fchem.2018.00150

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5952040/
https://www.ncbi.nlm.nih.gov/pubmed/29868556
http://dx.doi.org/10.3389/fchem.2018.00150

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