The recent pandemic has underscored the critical importance of understanding viral structure and function to prevent their spread. By employing a multiresolution simulation approach that utilizes ARBD and NAMD 3.0, researchers at the Resource revealed how a DNA virus organizes its genome through repeated tight folding of the DNA rather than the traditional view often depicted in textbooks. Atomistic simulations further confirmed consistency with available experimental data, including pressure and average structure. These groundbreaking findings were recently published in Nature.
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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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.
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Announcements
Electron transport through peptidesTCBG members on TV newsSparing healthy microbes while using a novel antibioticTajkhorshid receives Beckman Institute Vision and Spirit Award
Seminars
Remembering Klaus Schulten
Recent Publications All Publications
- GOLEM: Automated and Robust Cryo-EM-Guided Ligand Docking with Explicit Water Molecules. J. Chem. Inf. Model., 64:5680-5690. 2024.
- Broadening access to small-molecule parameterization with the force field toolkit. J. Chem. Phys., 160:242501. 2024.
- Topological Learning Approach to Characterizing Biological Membranes. J. Chem. Inf. Model., 64:5242-5252. 2024.
- APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics. PNAS, 121:e2311888121. 2024.
- Improved Highly Mobile Membrane Mimetic Model for Investigating Protein–Cholesterol Interactions. J. Chem. Inf. Model., 64:4822-4834. 2024.
- A Gram-negative-selective antibiotic that spares the gut microbiome. Nat. Commun., 630:429-436. 2024.
- Beyond nothingness in the formation and functional relevance of voids in polymer films. Nat. Commun., 15:2852. 2024.
Highly Cited
The low-lying electronic excitations in long polyenes: A PPP-MRD-CI study. Journal of Chemical Physics, 85:6602-6609, 1986.
Click here for other highly cited papers
Click here for other highly cited papers