PSS

PSS performs automated statistical analysis and comparison of large ensembles of protein structures to quantify structural variability and identify conformational clusters.

Key Features:

• Multiple Sequence Alignments: Performs multiple sequence alignments to identify evolutionary relationships and functional similarities among proteins.
• Structure Superpositions: Superposes protein structures to assess conformational differences and similarities across ensembles.
• Statistical Calculations: Calculates Cartesian and dihedral coordinate statistics to quantify structural variability and stability within protein ensembles.
• Cluster Analyses: Performs cluster analyses to group similar structures and identify distinct conformational states.
• HTML Report Generation: Generates HTML reports containing figures, tables, and hyperlinks that summarize analysis results.

Scientific Applications:

• Comparative structural analysis: Comparing large ensembles of protein structures to assess structural variability and conformational diversity.
• Protein dynamics characterization: Quantifying coordinate variability and identifying conformational states to study protein dynamics.
• Drug target identification: Supporting identification of potential drug targets through automated structural comparison and statistical reporting.
• Structural biology and bioinformatics research: Enabling automated, comprehensive analyses for studies in structural biology and bioinformatics.

Methodology:

Performs multiple sequence alignments, structure superpositions, calculation of Cartesian and dihedral coordinate statistics, and cluster analyses.