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 …

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 …

We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated
fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell …

Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their
applications are often limited by the lack of suitable training data in programmatically …

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

In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

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

prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …

Computational 'microscopy'refers to the use of computational resources to simulate the
dynamics of a molecular system. Tuned to cell membranes, this computational …

The time step of atomistic molecular dynamics (MD) simulations is determined by the fastest
motions in the system and is typically limited to 2 fs. An increasingly popular approach is to …