Table 2. Mean Value and Root-Mean-Square Fluctuation of Peptide Bond Dipole Moments (in D) in Different Secondary Structures from MD Simulations of Six Proteins Using the Drude-2013 and CHARMM36 Force Fields.
| peptide
bonds in helices |
peptide
bonds in sheets |
|||
|---|---|---|---|---|
| mean | fluctuation | mean | fluctuation | |
| Drude-2013 | 4.74 | 0.31 | 5.14 | 0.30 |
| CHARMM36 | 3.82 | 0.11 | 3.71 | 0.09 |