CoNSEnsX+

CoNSEnsX+ evaluates protein structural ensembles against NMR-derived parameters to quantify how ensemble representations capture protein internal dynamics at atomistic resolution.

Key Features:

• Ensemble-Based Evaluation: Averages NMR-derived parameters across all conformers in an ensemble while treating ensemble-specific quantities such as order parameters separately.
• Sub-ensemble Selection: Identifies and selects sub-ensembles that exhibit improved correspondence to user-defined experimental parameters.
• Atomistic internal-dynamics analysis: Assesses ensemble representations to reflect molecular internal dynamics relevant to NMR observables.

Scientific Applications:

• NMR spectroscopy and protein dynamics: Quantitatively compares ensemble predictions to experimental NMR observables to study protein internal dynamics.
• Structural biology: Interprets structural heterogeneity and conformational ensembles in structural biology investigations.
• Drug design and biophysics: Assesses ensemble-derived conformational states to inform structure–function relationships relevant to drug design and biophysics.

Methodology:

Averages parameters across all conformers in an ensemble (except ensemble-specific quantities such as order parameters) and implements sub-ensemble selection to identify subsets with improved agreement to user-defined experimental NMR parameters.