Deuterator

Deuterator performs automated analysis of amide hydrogen/deuterium (H/D) exchange mass spectrometry data to determine deuterium incorporation and support studies of protein dynamics, interactions, and conformational changes.

Key Features:

• Automated Analysis: Determines deuterium incorporation using iterative theoretical envelope fitting and consideration of peak data within expected mass-to-charge (m/z) ranges.
• High Throughput Capability: Synchronizes calculation parameters with replicate time points to support processing of large H/D exchange datasets.
• Deconvolution of Overlapping Peptides: Deconvolutes overlapping peptide signals to improve quantification of amide exchange levels.
• Compatibility with Common File Formats: Accepts outputs from mass spectrometry (MS) instrument platforms and peptide sequence database search engines in common file formats.
• Data Visualization Tools: Generates plots of deuterium buildup curves and 3D structural overlays.

Scientific Applications:

• Protein Dynamics Characterization: Quantifies amide H/D exchange to probe protein conformational changes and dynamics.
• Interaction Mapping: Maps differences in deuterium uptake to elucidate protein-protein and protein-ligand interactions.

Methodology:

Processes mass spectrometry data using iterative theoretical envelope fitting, considers peak data within expected m/z ranges, synchronizes calculation parameters across replicate time points, and deconvolutes overlapping peptides.