Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes

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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Bibliographic Details
Main Authors: Xinsheng Jin, Tong Zhu, John Z. H. Zhang, Xiao He
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-05-01
Series:Frontiers in Chemistry
Subjects:
AF-QMMM
NMR chemical shift
protein-ligand binding
scoring function
structure prediction
Online Access:http://journal.frontiersin.org/article/10.3389/fchem.2018.00150/full

Internet

http://journal.frontiersin.org/article/10.3389/fchem.2018.00150/full

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