Chapter 14 – Biomembranes Under Oxidative Stress: Insights From Molecular Dynamics Simulations

In this chapter, the use of molecular dynamics (MD) simulations in the study of biomembranes under oxidative stress is critically addressed. We present case studies where the permeability of biomembranes to reactive oxygen species (ROS), the role of membrane proteins in the transport of ROS and photosensitizer-membrane interactions are discussed and compared to experimental data whenever possible. In particular, porphyrin and phenothiazine derivative interactions with model membranes are investigated using MD simulations. Advantages and limitations of the simulation procedures are also addressed. In addition, examples of possible questions related to membranes and oxidative stress where MD might offer valuable insights are given.