Recent Advances in Computational Simulations of Lipid Bilayer Based Molecular Systems

Computer simulations in lipid bilayers research has become prominent for the last couple of decades. As computational resources became more available to the scientific community, simulations play an increasingly important role in understanding the processes that take place in and across cell membranes. The scientific interest is strictly related to the Biological importance of the Biomembranes, which act as barriers separating cell’s internal environment from the external one. Membranes are selectively permeable, and thus they actively participate in the movement control of compounds into and outside cells. These membranes have an heterogeneous complex composition and they include many different lipids together with proteins, steroids, carbohydrates and other membrane-associated molecules. Each of these compounds are involved in a great number of cellular processes and thus, membranes exist as dynamic structures. As a consequence, the understanding of biomembrane functioning requires the knowledge of chemical-physical behavior of lipid bilayers and it represents a great challenge in biophysical and medical sciences.

In the last decades, molecular dynamics (MD) simulations have become one of the most useful tool in the in silico investigations of molecular structures; in fact, such computations provide structural dynamical information which is essential and hardly obtained by experimental methods; furthermore, it furnishes a system real-time imaging at atomistic-level resolution. In this chapter, we want to point out the recent advances in computer simulations in the field of lipid bilayers and proteins-lipid bilayers systems during the last few years, by covering several selected subjects such as state of art in ad hoc force fields’ development, Cholesterol induced effects on structure and properties of the bilayer, mixed composition lipid matrix, and biomolecular application of coarsegrained models.

Keywords: Atomistic Molecular Dynamics, Coarse grained simulations, membrane simulations, lipid bilayers, lipid bilayers force fields, liposomial nanovectors, membrane proteins, membrane properties predictions.