NMR chemical shifts provide a sensitive probe of protein structure and dynamics but remain
challenging to predict and interpret. We examine the effect of protein conformational …

A review of the literature published from January to December 2019 on theoretical aspects
of nuclear magnetic shielding is presented. It covers both non-relativistic and relativistic …

Photosynthetic reaction centers (RCs) serve as natural engines converting solar energy to
chemical energy. Understanding the principles of efficient charge separation and light …

In this chapter, we discuss recent advances in solid-state magic angle spinning (MAS) NMR
spectroscopy of microcrystalline proteins. We review approaches for isotopic labelling and …

In this work, we developed an accurate and cost-effective automated fragmentation quantum
mechanics/molecular mechanics (AF-QM/MM) method to calculate the chemical shifts of …

An NMR-guided procedure for refining crystal structures has recently been introduced and
shown to produce unusually high resolution structures. Herein, this procedure, is modified to …

A dodecadepsipeptide valinomycin (VLM) has been most recently reported to be a potential
anti-coronavirus drug that could be efficiently produced on a large scale. It is thus of …

Chemical shift tensors (CSTs) are sensitive probes of structure and dynamics. R-symmetry
pulse sequences (RNCSA) can efficiently recouple CSTs of varying magnitudes in magic …

The power of chemical shift anisotropy (CSA) measurements for probing structure and
dynamics of molecules has been long recognized. NMR pulse sequences that allow …

Since its inception, nuclear magnetic resonance (NMR) has been a valuable tool for
determining chemical structure. In recent years, the field of NMR has been advanced …