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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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A Look Ahead
The Urbana NIH Center previews what it will propose for the 2017-2022 funding cycle. By Lisa Pollack.
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Recent Publications All Publications
- Ca2+ Stoichiometry Controls the Binding Mode of the PKCα C2 Domain to Anionic Membranes. J. Phys. Chem. B, 129(39):9893–9903. 2025.
- A to-do list for realizing the sequence-to-function paradigm of proteins. Curr. Opin. Struct. Biol., 93:103119. 2025.
- Voltage sensor conformations induced by LQTS-associated mutations in hERG potassium channels. Nat. Commun., 16:7126. 2025.
- Cryo-EM structure of the tissue factor/factor VIIa complex with a factor X mimetic reveals a novel allosteric mechanism. Blood, 2025.
- An Orchestrated Interaction Network at the Binding Site of Human SERT Enables the Serotonin Occlusion and Import. Biochemistry, 64(16):3652–3662. 2025.
- Distinct Interactions of Cannabinol and Its Cytochrome P450–Generated Metabolites with Receptors and Sensory Neurons. J. Med. Chem., 68(13):13935–13953. 2025.
- The String Method with Swarms of Trajectories: A Tutorial for Free–Energy Calculations Along a Zero–Drift Pathway. J. Phys. Chem. B, 129(27):6837–6846. 2025.
