ABSTRACT
In this chapter, we provide a brief introduction to molecular simulations of lipid/surfactant monolayers. We do not aim to provide a comprehensive review. Instead, we first discuss the very timely problem of nanoparticle interactions with the lung surfactant and how that can be studied by simulations. After that, we provide a detailed introduction on the various aspects of building a monolayer simulation and show a case study using simulations of cationic surfactants and zwitterionic lipids. The aim is to provide the reader with a detailed view of how to build simulations, what aspects are important, and what kind of properties can be analyzed. In our other contributions of this volume, we discuss electrostatic interactions in detail (see Chapter 6). That discussion is also valid here and we refer the reader to Chapter 6 regarding the details of how the important electrostatic interactions must be accounted for in interfacial systems.
