ArticleInternational journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry2015
Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.
Article in International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Histone Analysis Using Mobility- and Mass-Selected Ultraviolet Photodissociation in Tandem with Ultra-High-Resolution Mass Spectrometry.Analytical chemistry · 2025Article
- Article
- Structural Heterogeneity of Human Histone H2A.1.The journal of physical chemistry. B · 2021Article
- Towards Discovery and Targeted Peptide Biomarker Detection Using nanoESI-TIMS-TOF MS.Journal of the American Society for Mass Spectrometry · 2018Article
- Discovery and targeted monitoring of polychlorinated biphenyl metabolites in blood plasma using LC-TIMS-TOF MS.International journal of mass spectrometry · 2018Article
- Characterization of Intramolecular Interactions of Cytochrome c Using Hydrogen-Deuterium Exchange-Trapped Ion Mobility Spectrometry-Mass Spectrometry and Molecular Dynamics.Analytical chemistry · 2017Article
- Analysis of Photoirradiated Water Accommodated Fractions of Crude Oils Using Tandem TIMS and FT-ICR MS.Environmental science & technology · 2017Article
- Structures of the kinetically trapped i-motif DNA intermediates.Physical chemistry chemical physics : PCCP · 2016Article
- Towards the Analysis of High Molecular Weight Proteins and Protein complexes using TIMS-MS.International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry · 2016Article
- Isomer Separation of Polybrominated Diphenyl Ether Metabolites using nanoESI-TIMS-MS.International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry · 2016Article
- Towards unsupervised polyaromatic hydrocarbons structural assignment from SA-TIMS-FTMS data.International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry · 2015Article
- Theoretical predictor for candidate structure assignment from IMS data of biomolecule-related conformational space.International journal for ion mobility spectrometry : official publication of the International Society for Ion Mobility Spectrometry · 2015Article
- Kinetic intermediates of holo- and apo-myoglobin studied using HDX-TIMS-MS and molecular dynamic simulations.Journal of the American Society for Mass Spectrometry · 2015Article
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3 authors.
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Abstract
The ability to correlate experimental ion mobility data with candidate structures from theoretical modeling provides a powerful analytical and structural tool for the characterization of biomolecules. In the present paper, a theoretical workflow is described to generate and assign candidate structures for experimental trapped ion mobility and H/D exchange (HDX-TIMS-MS) data following molecular dynamics simulations and statistical filtering. The applicability of the theoretical predictor is illustrated for a peptide and protein example with multiple conformations and kinetic intermediates. The described methodology yields a low computational cost and a simple workflow by incorporating statistical filtering and molecular dynamics simulations. The workflow can be adapted to different IMS scenarios and CCS calculators for a more accurate description of the IMS experimental conditions. For the case of the HDX-TIMS-MS experiments, molecular dynamics in the "TIMS box" accounts for a better sampling of the molecular intermediates and local energy minima.
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