Deuteros

Deuteros analyzes differential hydrogen deuterium exchange-mass spectrometry (HDX-MS) data to quantify and visualize deuterium uptake and interrogate protein conformational dynamics.

Key Features:

• Integration with Waters DynamX HDX: Processes and integrates outputs from Waters DynamX HDX software to streamline downstream HDX-MS analysis.
• MATLAB implementation: Implemented in MATLAB to provide computational processing and analysis routines for HDX-MS datasets.
• Automated rapid analysis: Automates routine processing steps to accelerate analysis of large differential HDX-MS datasets.
• Deuterium uptake visualization: Generates visualizations of deuterium uptake changes over time to aid interpretation of structural dynamics.

Scientific Applications:

• Protein conformational dynamics: Enables mapping of structural changes and dynamics in proteins and protein complexes using differential HDX-MS data.
• Protein folding and stability: Facilitates assessment of folding, stability, and local protection patterns through deuterium uptake measurements.
• Protein–ligand and protein–protein interactions: Supports identification of interaction sites and conformational changes associated with binding events.
• Drug discovery and mechanistic studies: Provides experimental evidence of conformational states relevant to drug target characterization and mechanism elucidation.

Methodology:

Processes differential HDX-MS data by integrating with existing DynamX HDX workflows and visualizes deuterium uptake changes over time.