Table 4

Molecular dynamics calculations for HCHA_ECOLI (By using CHARMm force field) Wild type energy calculated from MD simulations = -6038.66825 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 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


Kumar et al. BMC Genomics 2012 13(Suppl 7):S22   doi:10.1186/1471-2164-13-S7-S22

Open Data