Protein Explorer
The most stable configuration of a molecule is found by computing its minimum energy through complex and costly quantum mechanical equations. Training an emulator provides a cheaper, sufficiently accurate, and scalable alternative.
💻 Lets train an emulator that can predict the energy landscape
💷 You have a budget to run 20 simulations to train your emulator.
📐 Adjust the Φ and Ψ angles to explore the energy landscape of the molecule.
Backbone Angles
Use the gliders to view the molecule at various angles.
Carbon-Nitrogen bond is your axis of rotation
Energy Landscape
Click directly on the plot
Sample points with Φ and Ψ
Run the simulation
Update the emulator model