Molecular dynamics simulations rely on integrating the classical (Newtonian) equations of
motion for a molecular system and thus, sample a microcanonical (constant-energy) …

Without any exaggeration, cholesterol is one of the most important lipid species in eukaryotic
cells. Its effects on cellular membranes and functions range from purely mechanistic to …

Existing texts on the statistical mechanics of liquids treat only spherical molecules. However,
nearly all fluids of practical interest are composed of non-spherical molecules that are often …

Liposomes are used as biocompatible carriers of drugs, peptides, proteins, plasmic DNA,
antisense oligonucleotides or ribozymes, for pharmaceutical, cosmetic, and biochemical …

We present a model for the efficient simulation of generic bilayer membranes. Individual
lipids are represented by one head bead and two tail beads. By means of simple pair …

Aptamers consist of short oligonucleotides that bind specific targets. They provide
advantages over antibodies, including robustness, low cost, and reusability. Their chemical …

Accurate simulation of complex lipid bilayers has long been a goal in condensed phase
molecular dynamics (MD). Structure and function of membrane-bound proteins are highly …

The membrane of the red blood cell (RBC) consists of spectrin tetramers connected at actin
junctional complexes, forming a two-dimensional (2D) sixfold triangular network anchored to …

It is well established that water plays a very important role in the functioning of biological
molecules and their assemblies. Among such molecular assemblies are biological …

All atom molecular dynamics simulations have become a standard method for mapping
equilibrium protein dynamics and non-equilibrium events like folding and unfolding. Here …