Shape factors in the binding of soft fluorescent nanoshuttles with target receptors

摘要: Amphiphilic nanoparticles are highly biocompatible frameworks widely used for shuttling hydrophobic molecules across hydrophilic cellular environments. Their use can also span applications focused on achieving a selective binding against target receptor. However, the molecular factors leading to an optimal often remain critical step assess. Here we have evaluated through advanced sampling free-energy simulations, combined with electronic circular dichroism spectra predictions, of amphiphilic polyethylene glycol (PEG)-based nanoparticle incorporating folate monomers human receptor alpha. It turns out from predictions that is achieved when and ligand-mimicking comparable size shortest spacer length monomer. Furthermore, calculated ECD spectrum monomer receptor, as well pocket Noteworthy, only achieved, two closely match each other. Shape control efficacy receptors.