In this review, we focus on four current related issues in multiscale modeling of soft and
biological matter. First, we discuss how to use structural information from detailed models (or …

Classical atomistic simulations, also known as molecular mechanics simulations, use
simple potential-energy functions to model molecular systems at the atomic level. In this …

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 …

There is no comprehensive model for the dynamics of cellular membranes. Even mechanisms
of basic dynamic processes, such as lateral diffusion of lipids, are poorly understood. Our …

The properties of sodium dodecyl sulfate (SDS) aggregates were studied through extensive
molecular dynamics simulations with explicit solvent. First, we provide a parametrization of …

We study the influence of truncating the electrostatic interactions in a fully hydrated pure
dipalmitoylphosphatidylcholine (DPPC) bilayer through 20ns molecular dynamics simulations. …

Extensive microscopic molecular dynamics simulations have been performed to study the
effects of short-chain alcohols, methanol and ethanol, on two different fully hydrated lipid …

The delivery of therapeutic compounds to target tissues is a central challenge in treating
disease. Externally controlled drug release systems hold potential to selectively enhance …

We employ 100-ns molecular dynamics simulations to study the influence of cholesterol on
structural and dynamic properties of dipalmitoylphosphatidylcholine bilayers in the fluid …

The properties of sodium dodecyl sulfate (SDS) aggregates in saline solutions of excess
sodium chloride (NaCl) or calcium chloride (CaCl 2 ) ions were studied through extensive …