Mechanism of RGD-conjugated nanodevice binding to its target protein integrin α_Vβ₃ by atomistic molecular dynamics and machine learning

Abstract

Active targeting strategies have been proposed to enhance the selective uptake of nanoparticles (NPs) by diseased cells, and recent experimental findings have proven the effectiveness of this approach. However, no...

The effect of polymer coating on nanoparticles’ interaction with lipid membranes studied by coarse-grained molecular dynamics simulations

“…The FF used for the functionalized NP has been tested and validated for a TiO 2 NP tethered with small organic molecules 72 and employed in our previous works. 73–76 TiO 2 -PEG topologies were generated by means of the Moltemplate 77 package for LAMMPS and the systems were immersed in a 220 × 220 × 220 Å 3 mTIP3P 57–59 water box, built with the PACKMOL 78 software. During all the atomistic MD simulations, we held the geometry of the NP core and of the anchoring PEG -OH groups fixed at the DFTB geometry.…”