NMR spectroscopy is a key method for studying the structure and dynamics of (large)
multidomain proteins and complexes in solution. It plays a unique role in integrated …

Chemical shifts are among the most informative parameters in protein NMR. They provide
wealth of information about protein secondary and tertiary structure, protein flexibility, and …

In this investigation, semiempirical NMR chemical shift prediction methods are used to
evaluate the dynamically averaged values of backbone chemical shifts obtained from …

We evaluate the performance of the automated fragmentation quantum
mechanics/molecular mechanics approach (AF-QM/MM) on the calculation of protein and …

We have performed a density functional theory (DFT) calculation of the amide proton NMR
chemical shift in proteins using a recently developed automated fragmentation quantum …

We mined the most recent editions of the BioMagResDataBank and the protein data bank to
parametrize a new empirical knowledge-based chemical shift predictor of protein backbone …

It has been recently proposed that NMR chemical shifts can be used as replica-averaged
structural restraints in molecular dynamics simulations to determine the conformational …

Biomolecular structures at atomic resolution present a valuable resource for the
understanding of biology. NMR spectroscopy accounts for 11% of all structures in the PDB …

This review article provides an overview of structurally oriented, experimental datasets that
can be used to benchmark protein force fields, focusing on data generated by nuclear …

Highlights•Model quality is assessed with knowledge-based (KB) and model-versus-data
(MvD) metrics.•KB metrics compare structural features with the database of protein …