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Follow \@tcbguiucMolecular simulations of biological systems span a variety of programs, each with its own file format. To bring them all into a single viewer, VMD 2 has now a new molfile reader, which opens the HDF5-based H5MD trajectories written by GROMACS 2026, HOOMD-blue GSD soft-matter simulations, and OpenMiChroM / Nucleome Data Bank CNDB chromatin models, plus cheminformatics SDF chemical tables and a modernized trajectory reader. It also includes a rewritten GROMACS reader, that loads structures about three times faster. A companion helper loads only a specified subset of the structure, making cell-scale systems even easier to visualize and analyze.
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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A Look Ahead
The Urbana NIH Center previews what it will propose for the 2017-2022 funding cycle. 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
Imaging alpha-hemolysin with molecular dynamics: Ionic conductance, osmotic permeability and the electrostatic potential. Biophysical Journal, 88:3745-3761, 2005.
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