search

Haddox / score_monomeric_designs

Computational pipeline for scoring protein designs using a variety of biophysical metrics
3 stars 1 forks source link

compute change in conformational entropy for buried residues #12

Closed Haddox closed 5 years ago

Haddox commented 5 years ago

Alexis' suggestion: What I would think about doing, I think, is to incorporate in your model a term that evaluates the changes in side-chain conformational entropy (TdS) for each core/boundary position (you could bias for that in you design protocol), and also sum it for each design as a global metric.

Using TdS from: https://onlinelibrary.wiley.com/doi/pdf/10.1002/pro.5560041101

Haddox commented 5 years ago

Added this in commit: 21d9c40

See metrics with TdS in name, explained in README