Resource Statistics Workshop on Computational Biophysics 2026
Follow \@tcbguiucInfluenza hemagglutinin (HA) is the most abundant surface antigen of the virus. Since there are 18 subtypes of HA with different antigenicity, there is a strong need to develop broadly neutralizing antibodies targeting multiple subtypes. In collaboration with the Wu Lab at the University of Illinois, Resource researchers reconstructed the structure of the complex between HA and a broadly neutralizing antibody on the viral membrane and simulated it with NAMD. The simulation results revealed membrane interactions for the antibody, which were then confirmed by mutagenesis experiments. The results are made recently available as a cover article in Structure and provide a foundation for rational design of more effective antibodies.
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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Computational Biology of Membrane Proteins
Since 1988 Illinois researchers have consistently honed their skills in parallel computing, which enabled them to elucidate dynamic processes occurring in many membrane proteins and produce exciting discoveries. 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
Pressure-induced water transport in membrane channels studied by molecular dynamics. Biophysical Journal, 83:154-160, 2002.
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