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Proteins have long been involved in biological electron transport, one of the most fundamental reactions in nature. Understanding the link between the structure and electron transport properties of proteins is of utmost importance when using them as templates for synthetic systems. In close collaboration with single-molecule experiments, Resource researchers performed simulations using NAMD to understand the role of secondary structure in electron transport. The results, published in a recent paper in PNAS, highlight the importance of helical conformations in electron transport of peptides and provide broad avenues for understanding the electronic properties of proteins.
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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The Annals of MDFF
MDFF is a computational method that yields structures of massive biomolecular assemblies at atomic detail, using hybrid experimental data. Now Illinois scientists are applying MDFF to fascinating systems like the ribosome and HIV. By Lisa Pollack.
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Recent Publications All Publications
- 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
Kohonen's self-organizing maps: Exploring their computational capabilities. In IEEE International Conference on Neural Networks, San Diego, California, July 24-27, 1988, volume 1, pp. 109-116, New York, 1988. The Institute of Electrical and Electronics Engineers.
Click here for other highly cited papers
Click here for other highly cited papers