Predicted and Experimental NMR Chemical Shifts at Variable Temperatures: The Effect of Protein Conformational Dynamics
X. Yi, L. Zhang, R. Friesner, A. E. McDermott
The paper improves 15N chemical shift prediction by incorporating conformational dynamics from MD simulations, showing better agreement with experimental NMR data at different temperatures.
bioRxiv · Jan 25, 2023Biophysics