Table 1 Calculated binding affinity for nisin docking onto the three different models of lipid II.

From: Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II

Binding Affinity (kcal/mol)

Model

Wild Type

lle1Trp

DMSO solvated

−11.0

−13.7

1-iso

−10.3

−12.3

3-iso

−11.7

−11.9

  1. Ten torsional degrees of freedom in the nisin backbone were considered.
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