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Follow \@tcbguiucActivation of coagulation factor X (FX) is arguably the most important step in the formation of blood clots. When tissues are damaged by external injury, FX activation is initiated by the formation of a complex between FVIIa and tissue factor, which binds and activates FX after anchoring into negatively charged cellular membranes. This key step involves the formation of a tripartite complex on the membrane, which was earlier modeled by Resource researchers and published in Blood Advances. In collaboration with the Ohi lab and Morrissey lab at the University of Michigan, the previous model is now largely confirmed by the first cryo-EM structure of the complex on the membrane, a study reported as a cover story in Blood.
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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Quantum Biology and Polyenes-When Theorists and Experimentalists Unite
Starting with a discovery at Harvard in 1971 of a hidden state, Klaus Schulten spent a large portion of his career demystifying the polyenes, versatile molecules central to vision and photosynthesis. By Lisa Pollack.
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Recent Publications All Publications
- Probing Solution Dynamics of Tissue Factor Using Molecular Dynamics Simulations Guided by NMR Chemical Shifts. J. Phys. Chem. B, 2026.
- Elucidating the binding and metabolic interactions of sunitinib and sorafenib with cytochrome P450s CYP2U1 and CYP2D6. Mol. Pharmacol., 108(4):100114. 2026.
- LetA defines a structurally distinct transporter family. Nature, 651(8107): 1097–1106. 2026.
- Single-Molecule Electron Transport in Peptoids. J. Phys. Chem. B, 130(11):3054–3064. 2026.
- Cholesterol efflux protein, ABCA1, supports anticancer functions of myeloid immune cells. Sci. Adv., 12(1):eadx5490. 2026.
- Thermodynamic and Kinetic Analysis of Molecular Conformational Dynamics in a Riemannian Framework. J. Phys. Chem. A, 130(5):1220–1232. 2026.
- Simulating Gas Permeation Through the Central Pore of AQP5. Adv Exp Med Biol., 1498:105–113. 2026.
Highly Cited
Free energy calculation from steered molecular dynamics simulations using Jarzynski's equality. Journal of Chemical Physics, 119:3559-3566, 2003.
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