AIMC Topic: Deuterium Exchange Measurement

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Deep Learning Enables Automatic Correction of Experimental HDX-MS Data with Applications in Protein Modeling.

Journal of the American Society for Mass Spectrometry Jan 23, 2024
Observed mass shifts associated with deuterium incorporation in hydrogen-deuterium exchange mass spectrometry (HDX-MS) frequently deviate from the initial signals due to back and forward exchange. In typical HDX-MS experiments, the impact of these di...
Retrospective Studies Deep Learning Mass Spectrometry Proteins Deuterium Exchange Measurement Deuterium
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Mapping HDX-MS Data to Protein Conformations through Training Ensemble-Based Models.

Journal of the American Society for Mass Spectrometry Aug 7, 2023
An original approach that adopts machine learning inference to predict protein structural information using hydrogen-deuterium exchange mass spectrometry (HDX-MS) is described. The method exploits an in-house optimization program that increases the r...
Artificial Intelligence Mass Spectrometry Proteins Protein Conformation Hydrogen Deuterium Exchange-Mass Spectrometry Deuterium Exchange Measurement
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HDXRank: A Deep Learning Framework for Ranking Protein Complex Predictions with Hydrogen-Deuterium Exchange Data.

Journal of chemical theory and computation Jul 22, 2025
Accurate modeling of protein-protein complex structures is essential for understanding biological mechanisms. Hydrogen-deuterium exchange (HDX) experiments provide valuable insights into binding interfaces. Incorporating HDX data into protein complex...
Molecular Docking Simulation Deep Learning Proteins Protein Conformation Deuterium Exchange Measurement
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