Resource Statistics Workshop on Computational Biophysics 2026
Follow \@tcbguiucABC exporters are critical molecular machines that use ATP to pump xenobiotic molecules such as drugs across cell membranes. They often drive multidrug resistance, most prominently in cancer. However, the molecular mechanism of their function remains elusive. Building on previous work revealing how lipids stabilize the transporter structure, and in collaboration with the Mchaourab lab at Vanderbilt, the Resource used VMD 2.0 to model partially resolved cryo-EM lipids in an ABC exporter structure and simulated them with NAMD 3.0. The results provide yet another piece of evidence for competition between bound drugs and lipids. For more details, see our recent publication in Nature Communications.
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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Remembering Klaus Schulten
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
Structural determinants of MscL gating studied by molecular dynamics simulations. Biophysical Journal, 80:2074-2081, 2001.
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