A computational framework creates orientation heatmaps of protein adsorption on SiO2 nanoparticles by combining united-atom models and docking, then compares results for eight allergen proteins using Jensen-Shannon divergence to assess agreement between the methods.
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the back- boneϕ,ψand side-chainχ 1 andχ 2 dihe- dral angles
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Orientation-Dependent Protein Binding at Nanoparticle Interfaces
A computational framework creates orientation heatmaps of protein adsorption on SiO2 nanoparticles by combining united-atom models and docking, then compares results for eight allergen proteins using Jensen-Shannon divergence to assess agreement between the methods.