Cell membranes contain a large variety of lipid types and are crowded with proteins,
endowing them with the plasticity needed to fulfill their key roles in cell functioning. The …

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

Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Cholesterol is a central building block in biomembranes, where it induces orientational
order, slows diffusion, renders the membrane stiffer, and drives domain formation. Molecular …

Molecular dynamics simulations were performed for the prediction of the finite-size effects of
Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary …

Computational simulations, akin to wetlab experimentation, are subject to statistical
fluctuations. Assessing the magnitude of these fluctuations, that is, assigning uncertainties to …

The periodic Saffman–Delbrück (PSD) model, an extension of the Saffman–Delbrück
model developed to describe the effects of periodic boundary conditions on the diffusion …

We investigate finite-size effects on diffusion in confined fluids using molecular dynamics
simulations and hydrodynamic calculations. Specifically, we consider a Lennard-Jones fluid …

Drug delivery mitigates toxic side effects and poor pharmacokinetics of life-saving
therapeutics and enhances treatment efficacy. However, direct cytoplasmic delivery of drugs …

The system-size dependence of computed mutual diffusion coefficients of multicomponent
mixtures is investigated, and a generalized correction term is derived. The generalized finite …