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Follow \@tcbguiucComputer simulations of biological systems have approached the scale of whole cells and organelles, pushing VMD to its limits. VMD 2 can now load particular structures about ten times faster. Two of its analysis routines have moved to GPUs for the first time: solvent-accessible surface area (76x faster) and contact analysis (up to 420x faster), making molecular analysis on billion-atom cellular systems practical. Additionally, VMD 2 now draws molecules using a new (ANARI) standard on latest NVIDIA machines and a rewritten internal ray tracer, producing atomistic views of mitochondrion and viruses. Multi-node rendering is coming next, bringing interactive, cell-scale models within reach.
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
Architecture and function of the light harvesting apparatus of purple bacteria. Proceedings of the National Academy of Sciences, USA, 95:5935-5941, 1998.
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