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


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

Open Data