We investigate the dependence of single-particle diffusion coefficients on the size and
shape of the simulation box in molecular dynamics simulations of fluids and lipid …

By performing molecular dynamics simulations with up to 132 million coarse-grained
particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the …

This Review illustrates the evaluation of permeability of lipid membranes from molecular
dynamics (MD) simulation primarily using water and oxygen as examples. Membrane …

Revised Manuscript Received August 31, 1993® abstract: To elucidate the mechanism of
solute diffusion through lipid bilayer membranes, nearly 4 ns of molecular dynamics …

To reach their biological target, drugs have to cross cell membranes, and understanding
passive membrane permeation is therefore crucial for rational drug design. Molecular …

Permeation of many small molecules through lipid bilayers can be directly observed in
molecular dynamics simulations on the nano-and microsecond timescale. While unbiased …

Abstract The Saffman-Delbrück approximation is commonly used in biophysics to relate the
membrane inclusion size to its translational diffusion coefficient and membrane viscosity …

Calculations of lipid bilayer permeabilities from first principles, using molecular simulations,
would be valuable to rapidly assess the bioavailability of drug candidates, as well as to …

Publisher Summary The chapter presents a discussion on insights from computer
simulations into the interaction of small molecules with lipid bilayers. Ernest Overton's …

In a recent article in Biophysical Journal, Falck et al.(2004) present a molecular dynamics
(MD) study of phosphatidylcholine (PC)/cholesterol (Chol) bilayers, focusing on the lipid …