Driving Torsion Scans with Wavefront Propagation

Potential energy surface of glutamine dipeptide generated using TorsionDrive method.
Potential energy surface of glutamine dipeptide generated using TorsionDrive method.

The quantum mechanical potential energy of a molecule along torsion (dihedral angle) degrees of freedom is a crucial factor in the conformational flexibility of molecules, and plays a major role in the development of force fields for molecular simulation.  In a recent publication in the Journal of Chemical Physics, the Wang research group describes an improved workflow for computing these potential energy surfaces using a recursive wavefront propagation algorithm.  The new algorithm improves on existing approaches because it is less likely to get stuck in high-energy local minima and can naturally incorporate multiple initial structures, and has already been incorporated into open source workflows for small molecule force field development.

More information available at: https://aip.scitation.org/doi/10.1063/5.0009232