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