Table 2. Box Dimensions and the Total Number of Water Molecules and Na+ Ions for Each Set of Three Replicate Simulations.
| S. aureus | E. coli IM | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| box dimensions (nm) | box dimensions (nm) | |||||||||
| peptide | x | y | z | water | Na+ ions | x | y | z | water | Na+ ions |
| octapeptide | 8.32510 | 7.20975 | 11.78254 | 14,959 | 51 | 6.00364 | 6.30451 | 10.53374 | 7882 | 31 |
| pentapeptide | 8.32810 | 7.21234 | 11.78078 | 14,977 | 53 | 6.00447 | 6.30538 | 10.25824 | 7501 | 33 |
| NH2-octapeptide | 8.31097 | 7.19750 | 11.97127 | 14,635 | 56 | 6.10694 | 6.41299 | 9.65750 | 7914 | 36 |
| NH2-pentapeptide | 8.30443 | 7.19184 | 12.10536 | 14,973 | 56 | 5.97560 | 6.27507 | 9.44980 | 5867 | 36 |