Computational Strategies for Protein-Surface and Protein-Nanoparticle Interactions

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