Patchy Particle Models to Understand Protein Phase Behavior

Abstract

In this chapter we describe numerical procedures to evaluate the phase behavior of coarse-grained models for globular proteins. Specifically we focus on models based on hard spheres complemented with “patchy-like” anisotropic interactions that mimic the attractive regions on the surface of the proteins. We introduce the basic elements of grand canonical Monte Carlo simulations for these types of models in which rotational and translational moves need to be accounted for. We describe the techniques for the estimation of the fluid–fluid critical point, coexistence curve, and fluid–crystal boundaries. We also discuss an efficient method for the evaluation of the fluid–fluid phase diagram: The successive umbrella sampling technique. Finally we briefly describe how to exploit the same tools for the calculation of the phase behavior of protein binary mixtures.