Computational Strategies for Protein-Surface and Protein-Nanoparticle Interactions

Protein-nanoparticle associations have important applications in nanoscienceand nanotechnology but the recognition mechanisms and determinantsof specificity are still poorly understood at microscopic level. Crucialquestions remain open, related to association mechanisms, control ofbinding events, preservation of functionality. Gold is a promising materialin nanoparticles for nanobiotechnology because ease ofits functionalization its tunable optical properties. We present conciseoverview recent computational modeling advances which were pursued inthe quest theoretical framework elucidating mechanismsand ability design events specificclass systems, namely, interfaces between polypeptides/proteins goldsurface presence water. select two different methodologicaladvances, first effect surfactants covering surfaceof altering their interactions with proteins secondrelated immobilization on inorganic surfaces conservingtheir Both cases, demonstrate how understanding thepolypeptide-surface coupling essential theprocess exploitation biotechnological nanotechnological purposes.