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.
Read more
Magnetic Sense of Birds
How do birds sense magnetic fields? Theoretical and computational biology may
provide tools to unearth the answer. Researchers are combining behavioral
studies with physics and chemistry to unlock the enigma of this sixth sense.
By Lisa Pollack
Read more
Announcements
Seminars
Resource Usage
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.




