Bringing Membrane Proteins to Life
We use computer simulation and AI structure prediction to bring membrane proteins to life, with a particular focus on how bacteria build their cell envelope and resist antibiotics.
Membrane proteins are the cell’s gatekeepers, enzymes, channels and drug targets, yet they are among the hardest molecules to study experimentally. We combine AI-based structure prediction with multiscale molecular dynamics simulations to model membrane proteins and their complexes in realistic membranes, and to watch how they move and interact with lipids, drugs and each other. Much of this work is done together with experimental colleagues in structural biology, microbiology and chemistry.
We predict how membrane proteins assemble using AI co-folding, then place and simulate the complexes in membranes with our own tools, MemPrO and CCD2MD.
Explore every membrane complex in E. coli →How bacteria build and maintain their protective outer layers: lipopolysaccharide and phospholipid transport, outer-membrane assembly, peptidoglycan cell-wall synthesis and the mycobacterial cell wall.
See the elongasome in 3D →How bacteria resist last-line antibiotics such as polymyxins, and helping to design new antimicrobials and peptide binders, including bicyclic peptides with Bicycle Therapeutics.
With thanks to our funders →Simulations that reveal how lipids bind to and regulate membrane proteins, and how proteins shape the membranes around them, supported by open tools such as PyLipID and LipIDens.
Browse our research tools →We use multiscale molecular dynamics (MD) simulations to assemble a membrane protein into a membrane at the coarse-grained level, before careful assessment of its structure at atomic resolution. This workflow forms a springboard to studying the dynamics of experimentally solved and predicted structures through MD simulations.
We also maintain MemProtMD, a pipeline and database that inserts experimentally solved membrane protein structures into their native bilayer environment. It allows the stability, dynamics and lipid interactions of every structure to be analysed.
Graham CLB, Parrag M, Stansfeld PJ, Rodrigues CDA
Biophys J 2026
Shen Z, Corey RA, van Doorne H, Verhoek I, Koopman R, Huitema DS, Sardana S, Baggelaar MP, Stansfeld PJ, Kaloyanova DV, Helms JB
Cell Mol Life Sci 2026;83(1)
Sil P, van Zanten TS, Jahnavi S, Bansal A, Razmazma H, Saha S, Mahajan B, Kumar M, Stansfeld PJ, Singh PP, Rao M, Mayor S
Sci Adv 2026;12(37):eaeb8889