Discover what’s new with Simulations in Discovery Studio 2023 SP1.

We’ve implemented Gaussian accelerated Molecular Dynamics (GaMD) for enhanced sampling and free energy calculations. The update incorporates an Equilibration protocol for configuring simulations and automatically parameterizing GaMD and a Production protocol to sample the free energy landscape.

Three new protocols are available for analyzing Molecular Dynamics trajectories:
✅ Estimate Free Energy Landscape
✅ Measure Trajectory Features
✅ Cluster Conformations

👉 Learn more and watch the full video here: https://www.youtube.com/watch?v=Ba5ecRDCMhI

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