I012: Cro66 and Tyr145 bonding with regression¶
TODO:
Methodology¶
Dihedral angles were transformed using the function,
\[
\frac{1 - \cos \left(\theta\right)}{2}.
\]
This transformation maps the circular dihedral data to a [0, 1] range, preserving the periodicity while differentiating between cis (0°) and trans (180°) conformations. All input features (\(X\)) were standardized using sklearn's StandardScaler to ensure each feature contributes equally to the model. The distance between Cro66 OH and His148 HD1 (\(y\)) was used as the response variable without scaling.
TODO: Regression
Feature importance¶
Regression on all states' trajectories.
Regression on only trajectories from reduced simulations.
Regression on only trajectories from oxidized simulations.
Regression on only trajectories from Cu(I) simulations.
