Table 2.

Electrostatic and vdW interactions in energy terms between the C-group of fatty acids and the NZ-groups of K60/69 in BLG and energy terms between the BLG and FAs (kcal/mol)

Fatty acids	$E_{\mathit{ele}}^{2g}$	$E_{\mathit{vdw}}^{2g}$	Eele	Evdw
C8:0 OCA	−108.98	3.74	−91.08	−12.40
C10:0 DKA	−18.96	0.08	−21.97	−18.15
C12:0 DAO	−43.24	0.66	−58.90	−18.86
C14:0 MYR	−71.27	1.29	−57.26	−27.50
C16:0 PLM	−75.36	1.66	−62.03	−29.53

$E_{\mathit{ele}}^{2g}$ and $E_{\mathit{vdw}}^{2g}$ are the electrostatic and van der Waals interaction energy values between the C-group of FA and N-groups of K60/69 in BLG-FA complexes, respectively. E_ele and E_vdw are the electrostatic and van der Waals interaction energy levels between the FA and protein in BLG-FA complexes, respectively. The values are averaged over the 15-ns snapshots in the relaxing process.