Torsions

Main objective:

Project owner: @Chaya Stern (Deactivated) @Joshua Horton

Objectives for 2020:

Team members: @David Mobley@Lee-Ping Wang @Daniel Smith (Deactivated) @Trevor Gokey @Jessica Maat (Deactivated) @Hyesu Jang

• What’s the optimal way of doing torsion fitting?

  • When to run multidimensional scans?

  • When torsions need to be split using chemical perception?

  • How to select which torsions to scan? Avoid scanning linear fragments and standardize selection method 

  • Getting phases right

  • Can optimization datasets minimization energy and gradient histories be used as a cheaper alternative to torsion scans?

• Is the current LJ and 1-4 scaling optimal?

  • Diagnostics for pathological cases / sterics / 1-4 interactions & electrostatics in torsion drive

  • 1-4 interactions turned on or off?

  • Optimal LJ mixing rules?

• Do we need specific protein backbone torsions? What data?