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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