Jan Jensen edited Delta_sigma_i___w__.tex  almost 9 years ago

Commit id: af7ecb65be1012d3bd14d3aab9339cfb8b796741

deletions | additions      

       

$\Delta\sigma^{i}_{w}$ the change in chemical shielding of an amide proton due to a hydrogen bond to a water molecule. While the backbone terms of ProCS15  is ... parameterized based on DFT calculations with the polarizable continuum model of solvation, this model does not account for explicit solvent effects and this term is included for amide protons that do not form hydrogen bonds to other atoms in the protein structure. $\Delta\sigma^{i}_{w}$ is xx ppm based on xx calculations on xx. (Anders?)