Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles

Abstract

Inorganic nanoparticles have shown promising properties that allow them to be efficiently used as drug carriers. The main limitation in this type of application is currently the drug loading capacity,...

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][74][75][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][58][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.…”

Advanced Nano-Drug Delivery Systems in the Treatment of Ischemic Stroke

“…Nano-drug delivery systems can improve the solubility of insoluble drugs, enhance the stabilization, and prolong the half-life in the body. The precise targeting and control of drug release could also be realized through additional targeting fragments or surface modifications in nano-drug delivery systems, ultimately achieving the purpose of increasing efficiency and reducing toxicity [24][25][26][27][28]. The BBB after an IS is somewhat compromised, with an increase in permeability, but not enough to fail completely and still have a strong ability to insulate against external substances.…”