Beckstein Lab

About the lab

The Beckstein Lab is part of the Center for Biological Physics and the Department of Physics at Arizona State University where it has been active since 2012 under the direction of Oliver Beckstein.

We use computational approaches to explore how biomolecules function at the molecular level, with a focus on membrane proteins. Our research lies at the intersection of physics, biology, and computation, aiming to predict protein function and activity from structure alone and to reveal the molecular principles underlying biological processes. In particular, we study transmembrane transport mechanisms mediated by membrane proteins such as secondary active transporters and ion channels. This work contributes to fields including structural biology, physiology, nanobiotechnology, and drug discovery.

The lab also develops open-source software for the molecular sciences, emphasizing robust and widely usable tools for data analysis. We are part of the leadership team of the MDAnalysis Project , creators of the MDAnalysis Python package—one of the most widely used tools for analyzing particle-based molecular simulations.

Simulations of membrane proteins

Many proteins in the living cell can be understood as molecular machines that use a source of energy to produce mechanical or chemical work. My lab’s primary interest is in those proteins located in the cell membrane that move nutrients, signalling molecules, or waste products into and out of the cell. We study their molecular mechanisms of action by detailed molecular dynamics simulations, which provide a “movie” of full atomic detail of a working protein.

Current areas of interest focus on the mechanisms of secondary active transport; methods to accurately simulate macromolecular transitions that are crucial in understanding ligand binding, gating in ion channels, or the translocation of substrates through the cell membrane; and the role of water in confined geometries, for instance in ion channel gating mechanisms, ligand discrimination, or drug binding.