Protein design and fold prediction was being held back by using fixed (equilibrium) bond angles in proteins, and if you have enough CPU time, you can optimize those values (they often end up centering around non-equilibrium angles for the particular atom types) to get better predictions.
Re:A Molecular Near Miss
by jcims on Thursday August 29, 2019 @06:27PM
(#20834334)
Do you happen to know if this is related to what was done with AlphaFold? It sounded like they moved from fixed values to a probabilistic model but I'm not sure if bond angles was the property they were measuring.
Protein design and fold prediction was being held back by using fixed (equilibrium) bond angles in proteins, and if you have enough CPU time, you can optimize those values (they often end up centering around non-equilibrium angles for the particular atom types) to get better predictions.