Resource Statistics Workshop on Computational Biophysics 2026
Follow \@tcbguiuc
NAMD 3.1 (available in the Nightly
Builds directory) now supports trajectory output for atom selections with different frequencies. This feature helps users save significant storage space by retaining high-frequency outputs only for regions of greatest interest and reduce the writing frequency for the rest of the system. The user can set different writing frequencies to different selections and compose trajectories as needed for analysis. The result is streamlined post-processing, easier segmented analysis by .dcd file, and faster data transfers.
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
Computer Modeling in Bionanotechnology-The History
Since 2001 Illinois scientists have innovatively used molecular dynamics to simulate biological molecules combined with nanodevices. It turns out that the computational microscope is the quintessential imaging tool for these bionano systems. 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.
Highly Cited
Generalized Verlet algorithm for efficient molecular dynamics simulations with long-range interactions. Molecular Simulation, 6:121-142, 1991.
Click here for other highly cited papers
Click here for other highly cited papers





