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

<table><svg height="15.725" id="M91" style="vertical-align:-3.41931pt" version="1.1" viewbox="0 0 35.537498 15.725" width="35.537498" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,0,0,-.017,.062,11.4)"><path d="M535 230h-483v50h483v-50z" id="x2212"></path></g><g transform="matrix(.017,0,0,-.017,10.041,11.4)"><path d="M457 488l-30 -3q-17 148 -131 148q-53 0 -84.5 -34.5t-31.5 -82.5q0 -42 25.5 -72t74.5 -62l33 -22q63 -42 95 -85t32 -102q0 -84 -67 -137t-163 -53q-58 0 -113 22t-70 43l-4 152l27 4q4 -32 15 -62.5t31 -59.5t53.5 -47t76.5 -18q56 0 92 35t36 96q0 39 -25 70t-78 68
l-31 22q-32 23 -53.5 41.5t-45 57t-23.5 77.5q0 82 58 132.5t156 50.5q46 0 101 -17l18.5 -6t17 -6t8.5 -3q-4 -55 0 -147z" id="x1D446"></path></g>
<g transform="matrix(.012,0,0,-.012,18.2,15.475)"><path d="M614 175l29 -10q-33 -109 -57 -154q-121 -26 -184 -26q-90 0 -160.5 29t-112.5 77t-63.5 105.5t-21.5 119.5q0 157 108 253t277 96q36 0 71.5 -5t69 -13.5t36.5 -8.5q15 -102 20 -150l-29 -8q-20 79 -66.5 114t-128.5 35q-119 0 -187.5 -86t-68.5 -207
q0 -140 73.5 -227.5t188.5 -87.5q73 0 119.5 37.5t86.5 116.5z" id="x43"></path></g><g transform="matrix(.012,0,0,-.012,26.113,15.475)"><path d="M43 650h280q194 0 282 -85q85 -82 85 -215q0 -173 -123 -267q-107 -83 -297 -83h-236v27q65 5 79.5 19.5t14.5 77.5v402q0 45 -6 62.5t-21.5 24t-57.5 9.5v28zM213 547v-416q0 -55 24.5 -75t81.5 -20q133 0 203 86t70 214q0 80 -30 143t-88 97q-66 41 -170 41
q-62 0 -78 -13q-13 -9 -13 -57z" id="x44"></path></g>
</svg> order parameters of <i>sn</i>-1 (a) and <i>sn</i>-2 (b) acyl chains.</table>

Computational and Mathematical Methods in Medicine

fig8

Figure 8

Figure 8: Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249: Insights on Peptide-Lipid Interaction 