Table 3 Molecular dynamics calculations for ALLA_ECOLI (By using CHARMm force field) Wild type energy calculated from MD simulations = -3214.42774 kcal/mol
S.No. | Mutants | GRAVY Value of the patch in wild type | GRAVY value of patch | Energy calculation from Discovery Studio 2.1 (kcal/mol) | %age difference from wild type | Increase in GRAVY value |
|---|---|---|---|---|---|---|
1 | D17I E20I | -0.414 | 1.871 | -3140.18459 | 2.309685 | 2.285 |
2 | D17I E20L | -0.414 | 1.771 | -3185.526 39 | 0.899113 | 2.185 |
3 | D17I E20V | -0.414 | 1.828 | -3193.67046 | 0.645754 | 2.242 |
4 | D17L E20I | -0.414 | 1.771 | -3137.01814 | 2.408192 | 2.185 |
5 | D17L E20L | -0.414 | 1.671 | -3185.86688 | 0.888521 | 2.085 |
6 | D17L E20V | -0.414 | 1.728 | -3170.16685 | 1.376945 | 2.142 |
7 | D17V E20I | -0.414 | 1.828 | -3175.30966 | 1.216953 | 2.242 |
8 | D17V E20L | -0.414 | 1.728 | -3181.77924 | 1.015686 | 2.142 |
9 | D17V E20V | -0.414 | 1.785 | -3170.48382 | 1.367084 | 2.199 |