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Table 3 Molecular dynamics calculations for ALLA_ECOLI (By using CHARMm force field) Wild type energy calculated from MD simulations = -3214.42774 kcal/mol

From: In silico engineering of aggregation-prone recombinant proteins for substrate recognition by the chaperonin GroEL

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