PPM-PPM_ONE

PPM/PPM_ONE


Synopsis

Chemical shift prediction for a single structure (PPM_One) or to account for motional averaging to molecular ensembles, such as MD simulations

Description

The PPM chemical shift predictor was parameterized specifically to account explicitly for motional averaging for its application to molecular ensembles, such as ones obtained from MD simulations. The PPM_one chemical shift predictor was parameterized against PDB structures and includes dynamic averaging effect implicitly

URL

http://spin.ccic.ohio-state.edu/index.php/ppm/document

Versions

NMRbox Version Software Version
3.0.0 2015-07-09,

Keywords

  • Chemical Shift Prediction