Computer modeling of digestive processes in the alimentary tract and their physiological regulation mechanisms: closing the gap between digestion models and behavior.

Introduction: A model has been developed for in silico simulation of digestion and its physiological feedback mechanisms.

Methods: The model is based on known physiology described in the literature and is able to describe the complexity of many simultaneous processes related to food digestion.

Results: Despite the early stage of development of the model, it already encompasses a large number of processes that occur simultaneously, enabling the prediction of a large number of post-prandial physiological markers, which can be highly functional in combination with in vitro, organ-on-a-chip and digital twin models purposed to measure the physiological properties of organs and to predict the effect of adjusted food composition in normal and diseased states.

High-Resolution Ion-Mobility-Enabled Peptide Mapping for High-Throughput Critical Quality Attribute Monitoring.

Characterization and monitoring of post-translational modifications (PTMs) by peptide mapping is a ubiquitous assay in biopharmaceutical characterization. Often, this assay is coupled to reversed-phase liquid chromatographic (LC) separations that require long gradients to identify all components of the protein digest and resolve critical modifications for relative quantitation. Incorporating ion mobility (IM) as an orthogonal separation that relies on peptide structure can supplement the LC separation by providing an additional differentiation filter to resolve isobaric peptides, potentially reducing ambiguity in identification through mobility-aligned fragmentation and helping to reduce the run time of peptide mapping assays.

Masked Multiplexed Separations to Enhance Duty Cycle for Structures for Lossless Ion Manipulations.

The experimental paradigm of one ion packet release per spectrum severely hinders throughput in broadband ion mobility spectrometry (IMS) systems (e.g., drift tube and traveling wave systems).

The Role of Configurational Entropy in Miniprotein Stability.

Predicting protein stability is a challenge due to the many competing thermodynamic effects. Through protein design, one begins with a target structure and searches for a sequence that will fold into it. Previous work by Rocklin et al.

High-defined quantitative snapshots of the ganglioside lipidome using high resolution ion mobility SLIM assisted shotgun lipidomics.

Defects in sphingolipid metabolism have emerged as a common link across neurodegenerative disorders, and a deeper understanding of the lipid content in preclinical models and patient specimens offers opportunities for development of new therapeutic targets and biomarkers. Sphingolipid metabolic pathways include the formation of glycosphingolipid species that branch into staggeringly complex structural heterogeneity within the globoside and ganglioside sub-lipidomes. Characterization of these sub-lipidomes has typically relied on liquid chromatography-mass spectrometry-based (LC-MS) approaches, but such assays are challenging and resource intensive due to the close structural heterogeneity, the presence of isobaric and isomeric species, and broad dynamic range of endogenous glycosphingolipids.