Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction.

@article{Lehtivarjo2012CombiningNE,
  title={Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction.},
  author={Juuso Lehtivarjo and Kari Tuppurainen and Tommi Hassinen and Reino Laatikainen and Mikael Per{\"a}kyl{\"a}},
  journal={Journal of biomolecular NMR},
  year={2012},
  volume={52 3},
  pages={257-67}
}
While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of… CONTINUE READING