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 …

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

The therapeutic approach of targeted protein degradation (TPD) is gaining momentum due
to its potentially superior effects compared with protein inhibition. Recent advancements in …

Drug action is inherently multiscale: it connects molecular interactions to emergent
properties at cellular and larger scales. Simulation techniques at each of these different …

The composition of the plasma membrane of malignant cells is thought to influence the
cellular uptake of cisplatin and to take part in develo** resistance to this widespread anti …

Passive membrane permeation of small molecules is essential to achieve the required
absorption, distribution, metabolism, and excretion (ADME) profiles of drug candidates, in …

We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

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

We present the Simulation Enabled Estimation of Kinetic Rates (SEEKR) package, a suite of
open-source scripts and tools designed to enable researchers to perform multiscale …

Cell membranes protect and compartmentalise cells and their organelles. The semi‐
permeable nature of these membranes controls the exchange of solutes across their …