| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374528 | Chemical Physics | 2012 | 8 Pages |
Abstract
⺠We present force field refinements based on explicit MD simulations using scalar couplings across hydrogen bonds. ⺠This leads to h3JNCⲠcouplings to within 0.03 Hz at best compared to experiment. ⺠A classification of H-bonds according to secondary structure is not sufficiently robust. ⺠Grouping H-bonds into two classes and reparametrization yields an RMSD of 0.07 Hz. ⺠This is an improvement of 50.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jing Huang, Markus Meuwly,