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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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
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




