MétaCan
Menu
Back to cohort
Record W4411534838 · doi:10.1039/9781837676699-00150

Molecular Simulations of Food Biomolecules

2025· book-chapter· en· W4411534838 on OpenAlexaff
Stephen R. Euston

Bibliographic record

Venuenot available
Typebook-chapter
Languageen
FieldAgricultural and Biological Sciences
TopicProteins in Food Systems
Canadian institutionsToronto Metropolitan University
Fundersnot available
KeywordsMolecular dynamicsStarchBiomoleculeChemistryWhey proteinDenaturation (fissile materials)Food systemsNanotechnologyMaterials scienceChemical physicsChemical engineeringFood scienceComputational chemistryBiology

Abstract

fetched live from OpenAlex

Molecular simulation continues to make an important contribution to the study of complex food systems, complementing experimental efforts to understand and manipulate food structure. The past few years have seen an increase in the complexity of systems studied, with large multicomponent systems routinely studied. For protein systems there have been advances in the simulation of protein-based Pickering emulsifier systems, such as zein particles, both as emulsifiers and as carriers of food additives such as phenolic antioxidants. Similarly, studies have moved beyond investigating just the effects of thermal processing on protein structure to include novel processing techniques involving electrical fields and high pressure and to find out how they can induce protein denaturation. The advances in the simulation of triglycerides have been particularly notable. The widespread application of coarse-graining of triglyceride structures enabled a detailed study of triglyceride crystallization and melting not yet obtained with conventional all-atom molecular dynamics. Recent polysaccharide simulations have focused on understanding the solution structure of the molecules. Simulation of inclusion complexes between starch and fatty acids that alter starch functionality and limit digestibility has revealed the importance of the starch helical secondary structure in this process. Finally, the mechanisms of the sol–helix transition during gelation of carrageenans and the adsorption of pectin structural domains at oil–water interfaces are discussed.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.001
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Simulation or modeling · Consensus signal: Simulation or modeling
GenreCandidate signal: Empirical · Consensus signal: none
Teacher disagreement score0.010
Threshold uncertainty score0.032

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.001
Meta-epidemiology (narrow)0.0010.000
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0000.001
Science and technology studies0.0010.001
Scholarly communication0.0010.001
Open science0.0010.001
Research integrity0.0010.001
Insufficient payload (model declined to judge)0.0100.003

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.027
GPT teacher head0.226
Teacher spread0.199 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designSimulation or modeling
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations0
Published2025
Admission routes1
Has abstractyes

Explore more

Same topicProteins in Food SystemsFrench-language works237,207