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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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NAMD History: The Drama
In the 1980s Klaus Schulten let two students build him a supercomputer. This
risky project, and a 1990s student revolt, led to NAMD. Now with 50,000 users
worldwide, this article charts the colorful history of NAMD. 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
On the stationary state of Kohonen's self-organizing sensory mapping. Biological Cybernetics, 54:99-106, 1986.
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Click here for other highly cited papers




