Protein-surface interactions at the nanoscale:Atomistic simulations with implicit solvent models

Abstract

A full molecular-level understanding of protein adsorption in important situations such as the formation of protein films at solid/liquid interfaces or the formation of a protein corona over inorganic nanoparticles is still lacking. All-atomic implicit sol- vent molecular dynamics (MD) simulations, which are suc- cessfully employed in many related protein studies (such as protein folding for example) are emerging also as a useful tool to investigate proteins at surfaces. Implicit solvent simulations replace the detailed description of the solvent by a continuum media and effective atom–atom interactions retaining the atomistic detail in the description of the system of interest. This allows the simulation of larger systems and longer time scales as compared with full MD simulations including explicit solvent. In this brief review, we present an overview of the current state of the application of this technique to the study of problems such as the interaction of proteins with solid surfaces and the structure of protein corona over inorganic nanoparticles. Lim- itations of the approach and future perspectives are also outlined.