HDfleX

HDfleX integrates hydrogen/deuterium-exchange mass spectrometry (HDX-MS) data across intact proteins, peptides, and fragments to enable high structural resolution analysis of protein dynamics.

Key Features:

• Multi-Level Data Integration: Merges HDX-MS data across intact proteins, peptides, and fragments and supports bottom-up, middle-down, and top-down analyses, including data from fragmentation methods such as electron transfer dissociation (ETD).
• Rapid Experimental Data Fitting: Implements efficient algorithms for fitting experimental HDX-MS uptake data to streamline interpretation of exchange kinetics.
• Robust Statistical Significance Analyses: Provides statistical methods to assess the significance of observed changes in hydrogen/deuterium exchange patterns.
• Theoretical Intrinsic Calculations: Offers optional theoretical intrinsic calculation methods to model expected HDX behaviour for comparison with experimental results.
• Empirical Correction Methods: Includes empirical correction procedures to enable accurate comparisons between different solution conditions.

Scientific Applications:

• Structural Biology: Enables integrated, high-resolution characterization of protein conformational states and dynamics using HDX-MS data.
• Protein Folding and Stability Studies: Supports investigation of folding, unfolding, and stability-related conformational changes by mapping HDX differences across structural levels.
• Protein-Protein Interactions: Aids mapping of interaction interfaces and complex dynamics through differential HDX analysis at peptide and fragment resolution.
• Drug Discovery and Development: Facilitates assessment of ligand binding effects and identification of structural changes relevant to target engagement.

Methodology:

Performs experimental HDX-MS data fitting and theoretical intrinsic calculations, integrates data from different fragmentation methods (e.g., ETD), and applies empirical corrections for comparisons across solution conditions.