The main objective of this review is to discuss recent advancements in the overall
investigation and in vivo prediction of drug absorption. The intestinal permeability of an …

Molecular permeation through lipid membranes is a fundamental biological process that is
important for small neutral molecules and drug molecules. Precise characterization of free …

Membrane permeability is a key property to consider during the drug design process, and
particularly vital when dealing with small molecules that have intracellular targets as their …

The blood-brain barrier (BBB) is formed by specialized tight junctions between endothelial
cells that line brain capillaries to create a highly selective barrier between the brain and the …

Predicting the rate of nonfacilitated permeation of solutes across lipid bilayers is important to
drug design, toxicology, and signaling. These rates can be estimated using molecular …

Combined experimental and computational studies of lipid membranes and liposomes, with
the aim to attain mechanistic understanding, result in a synergy that makes possible the …

Previous attempts to simulate phospholipid bilayers using the General Amber Force Field
(GAFF) yielded many bilayer characteristics in agreement with experiment, however when …

The physical properties of lipid bilayers are sensitive to the specific type and composition of
the lipids that make up the many different types of cell membranes. Studying model bilayers …

Coarse-grained molecular dynamics provides a means for simulating the assembly and the
interactions of membrane protein/lipid complexes at a reduced level of representation …

A new coarse-grain model for molecular dynamics simulation of lipid membranes is
presented. Following a simple and conventional approach, lipid molecules are modeled by …