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.
