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Table 4 Molecular dynamics calculations for HCHA_ECOLI (By using CHARMm force field) Wild type energy calculated from MD simulations = -6038.66825 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 PE of wild type increase in GRAVY value
1 K63I S66I 0.057 2.014 -5991.49807 0.781135 1.957
2 K63I S66L 0.057 1.914 -6009.53159 0.482501 1.857
3 K63I S66V 0.057 1.971 -6009.52963 0.482534 1.914
4 K63L S66I 0.057 1.914 -6009.52963 0.482534 1.857
5 K63L S66L 0.057 1.814 -6009.52963 0.482534 1.757
6 K63L S66V 0.057 1.871 -5996.11497 0.70468 1.814
7 K63V S66I 0.057 1.971 -5993.80533 0.742927 1.914
8 K63V S66L 0.057 1.871 -6008.70448 0.496198 1.814
9 K63V S66V 0.057 1.928 -6045.64915 -0.1156 1.871