Highlights of our Work
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.
Editorials

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

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. Read more

Announcements

Going After LipidsMultiple VMD/NAMD research programmer positions availableUI News:Spike Protein Flexibility Enhanced by Post-translational Modifications in Human CellsResearch Programmer Position Available


Introducing



Seminars

  • No seminars in the next 28 days

  • Remembering Klaus Schulten

    Recent Publications All Publications

    Recent Reviews


    All Reviews

    Highly Cited

    TCB Group

    Research

    Software

    Outreach