Cholesterol, an important fat molecule, regulates the structure and function of many membrane proteins. Computational studies of protein-cholesterol interactions have been long impeded by the slow dynamics of lipids like cholesterol. In a recent paper, Resource researchers report a new generation of an accelerated membrane model (HMMM) in which cholesterol can be included. Utilizing NAMD and in-house Tcl scripts with VMD, the new model successfully identifies cholesterol binding sites on proteins and captures detailed lipid interactions in agreement with experimental data.
The Future of Biomolecular Modeling
A 2015 TCBG Symposium brought together scientists from across the Midwest to brainstorm about what's on the horizon for computational modeling. See a summary of what these experts foresee.
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Computational Biology of Membrane Proteins
Since 1988 Illinois researchers have consistently honed their skills in parallel computing, which enabled them to elucidate dynamic processes occurring in many membrane proteins and produce exciting discoveries. By Lisa Pollack
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- Molecular dynamics simulations of biological membranes and membrane-associated phenomena across scales. Curr. Opin. Struct. Biol., 2025.
- Cholesterol-targeting Wnt-β-catenin signaling inhibitors for colorectal cancer. Nat. Chem. Biol., 2025.
- Dissecting Large-Scale Structural Transitions in Membrane Transporters Using Advanced Simulation Technologies. J. Phys. Chem. B, 129:3703-3719. 2025.
- Modeling Diffusive Motion of Ferredoxin and Plastocyanin on the PSI Domain of Procholorococcus marinus MIT9313. J. Phys. Chem. B, 129:52-70. 2025.
- Membrane-bound model of the ternary complex between factor VIIa/tissue factor and factor X. Blood Adv., 9:729-740. 2024.
- Protein-Lipid Interactions in Priming the Bacterial Translocon. Membranes, 14:249. 2024.
- Atomistic characterization of β2-glycoprotein I domain V interaction with anionic membranes. Journal of Thrombosis and Haemostasis, 22:3277-3289. 2024.
Highly Cited
Molecular dynamics study of unbinding of the avidin-biotin complex. Biophysical Journal, 72:1568-1681, 1997.
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Click here for other highly cited papers