Equilibrium simulations with NMR chemical shifts [Biophysics and Computational Biology]
 

Equilibrium simulations with NMR chemical shifts [Biophysics and Computational Biology]

Boomsma, W., Tian, P., Frellsen, J., Ferkinghoff-Borg, J., Hamelryck, T., Lindorff-Larsen, K., Vendruscolo, M....
Date: 2014-09-23

Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with... Read More


PNAS:
Number: 38
Volume: 111