Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249: Insights on Peptide-Lipid Interaction

Table 1

Lennard-Jones and Coulomb interaction energies between the peptides, T-20 and T-1249, and the other system components (POPC, Chol and Water, depicted as SOL). The results are averaged over all the 100 ns of the simulations so as to encompass all the aspects of the peptide’s behavior. Percentages of variation, comparing T-20 with T-1249 behavior, are also presented with the T-1249 results.

	LJ/KJmol^−1		Coulomb/KJmol^−1
	POPC	POPC/Chol	POPC	POPC/Chol
T-20-POPC	−722.48±57.00	−353.41±29.60	−959.43±77.36	−385.64±42.03
T-20-Chol		−14.80±1.82		−2.12±0.26
T-20-SOL	−389.08±11.91	−447.01±8.29	−1970.25±97.43	−2907.67±36.50
T-1249-POPC	−885.70±65.80; (−22.6%)	−614.37±36.74; (−73.8%)	−989.45±79.39; (−3.1%)	−746.55±50.57; (−93.6%)
T-1249-Chol		−16.86±1.33; (−13.9%)		−4.13±0.52; (−94.8%)
T-1249-SOL	−351.62±16.76; (+9.6%)	−429.61±8.68; (3.9%)	−2611.35±88.12; (−32.5%)	−2861.01±61.88; (1.6%)