Collective Variables (COLVARS) are an indispensable component of modern molecular simulations allowing one to execute enhanced sampling
and free energy calculations along complex reaction coordinates. The Collective Variables Dashboard allows for real-time, seamless
exploration of molecular structures and trajectories. It arises from the integration of the
COLVARS Module with VMD, augmented with a graphical interface
offering interactive workflows for the design and analysis of collective variables. The Dashboard allows a priori design of collective
variables for simulations as well as analysis of any type of simulation trajectories. In addition, it provides an efficient way to intuitively
explore the space of likely collective variables, validate them on existing data, and use the resulting collective variable definitions
directly for additional simulations. Finally, it visualizes the energies and forces to help analyze or plan simulations.
Learn more about the Dashboard in a recent article, through
a 5-minute video, or this lecture.
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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Quantum Biology and Polyenes-When Theorists and Experimentalists Unite
Starting with a discovery at Harvard in 1971 of a hidden state, Klaus Schulten spent a large portion of his career demystifying the polyenes, versatile molecules central to vision and photosynthesis. By Lisa Pollack.
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Targeting Lipid-protein interactions to fight cancerGoing After LipidsMultiple VMD/NAMD research programmer positions availableUI News:Spike Protein Flexibility Enhanced by Post-translational Modifications in Human Cells
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Remembering Klaus Schulten
Recent Publications All Publications
- Backbone amides are key determinants of Cl- selectivity in CLC ion channels. Nat. Commun., 13:7508. 2022.
- Lipid-mediated prestin organization in outer hair cell membranes and its implications in sound amplification. Nat. Commun., 13:6877. 2022.
- Structures of the TMC-1 complex illuminate mechanosensory transduction. Nature, 610:796-803. 2022.
- Targeting lipid-protein interaction for drug development: Development of a novel resistance-proof Syk inhibitor for acute myeloid leukemia. Nat. Chem. Biol., 2022.
- Proton-driven alternating access in a spinster lipid transporter. Nature Communications, 13:5161. 2022.
- Proton-driven alternating access in a spinster transporter, an emerging family of broad-specificity efflux pumps. Nat. Commun., 13:5161. 2022.
- Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action. The International Journal of High Performance Computing Applications. 2022.
- Molecular View into Preferential Binding of the Factor VII Gla Domain to Phosphatidic Acid. Biochemistry, 61:1694-1703. 2022.
- py-MCMD: Python Software for Performing Hybrid Monte Carlo/Molecular Dynamics Simulations with GOMC and NAMD. J. Chem. Theory Comput. 2022.
- Phthalate monoesters act through peroxisome proliferator-activated receptors in the mouse ovary. Reproductive Toxicology, 110:113-123. 2022.
Highly Cited
Unfolding of titin immunoglobulin domains by steered molecular dynamics simulation. Biophysical Journal, 75:662-671, 1998.
Click here for other highly cited papers
Click here for other highly cited papers