Formation mechanism of Pickering emulsion gels stabilized by proanthocyanidin particles: Experimental and molecular dynamics studies

Geng, Shujiang; Han, Fei; Lv, Xuewei; Zhang, Sheng; Ma, Haile; Liu, Benguo

doi:10.1016/j.foodchem.2023.135904

Cited by 19 publications

(13 citation statements)

References 39 publications

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“…These illustrated the significant inhibition effect of triglycerides on the growth of ice crystals around the myosin, which allowed surimi with added oil to be less affected by ice crystals (X. Chen et al, 2022). The triglycerides in this study have long carbon chains and no significant polar regions between the molecules, which allowed them to form a kind of small hydrophobic cavity in water, inhibiting the approach and binding of water molecules (Geng et al, 2023; Ruan et al, 2022). These small cavities could increase the distance between water molecules, preventing them from arranging into ice crystal structures and making it difficult for nearby ice crystals to attach (Cao et al, 2022).…”

Section: Resultsmentioning

confidence: 99%

“…And its code in SWISS‐MODEL (https://swissmodel.expasy.org/) was A8R0Q2 and it has an average model confidence of 0.74 ± 0.05 (T. Shi et al, 2022). The model using triglycerides to simulate the oil referenced the previously reported approach (Geng et al, 2023). The triglyceride used was formed by the esterification of one glycerol molecule with oleic acid, linoleic acid, and linolenic acid (main fatty acids of SO) simultaneously (Ruan et al, 2022).…”

Section: Methodsmentioning

confidence: 99%

“…The model using triglycerides to simulate the oil referenced the previously reported approach (Geng et al, 2023). The triglyceride used was formed by the esterification of one glycerol molecule with oleic acid, linoleic acid, and linolenic acid (main fatty acids of SO) simultaneously (Ruan et al, 2022).…”

Section: Simulation Of Different Temperaturesmentioning

confidence: 99%

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Cryoprotective effect of soybean oil on surimi gels and the mechanism based on molecular dynamics simulation

Shen,

Gao,

Peng

et al. 2023

Journal of Texture Studies

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The effect of soybean oil (SO) on freeze‐thaw (F‐T)‐treated surimi was investigated and its related mechanism was revealed by molecular dynamics (MD) simulations. The results displayed that SO has a disrupting effect on the structure of fresh samples. However, in the F‐T‐treated samples, surimi gels supplemented with SO had a more uniform microstructure. Simultaneously, when SO was added from 0% to 7% in the F‐T‐treated samples, the gel strength increased from (p < .05), the physically bound water was increased from 92.90% to 94.15% (p < .05), and storage modulus was increased from 5939 to 6523 Pa. Triglycerides of SO generated hydrophobic interactions with myosin mainly in carbon chains. Computational results from MD simulations illustrated that the structure of myosin combined with triglycerides was more stable than that of myosin alone during temperature fluctuations (−20 to 4°C). During ice crystal growth, triglycerides absorbed on the myosin surface inhibited the growth of surrounding ice crystals and mitigated the ice crystal growth rate (from 7.54 to 5.99 cm/s). The addition of SO during the F‐T treatments allowed myosin to be less negatively affected by ice crystal formation and temperature fluctuations and ultimately contributed to the formation of a more uniform network gel structure.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Cryoprotective effect of soybean oil on surimi gels and the mechanism based on molecular dynamics simulation

Shen,

Gao,

Peng

et al. 2023

Journal of Texture Studies

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“…It was proven that PA was able to spontaneously migrate to the interface and effectively absorb it. Moreover, numerical density and radial distribution functions were calculated to understand the interfacial behavior (Geng et al., 2023). All of the parameters were obtained by molecular dynamics simulation.…”

Section: Applications Of Molecular Simulation To Food Protein–ligand ...mentioning

confidence: 99%

“…It is a computer‐aided method for modeling molecular structure and interaction behavior at the atomic level (Bai et al., 2023). It reflects various physicochemical properties of binding systems through theoretical calculations, including binding affinity, interaction forces, and key residues (Farhadian et al., 2019; Geng et al., 2023; Hu, Dai, et al., 2023). Food protein–ligand interaction studies in vitro or in vivo can benefit from molecular simulation, and many details can be supplemented.…”

Section: Introductionmentioning

confidence: 99%

Molecular simulation for food protein–ligand interactions: A comprehensive review on principles, current applications, and emerging trends

Jin,

Wei

2023

Comp Rev Food Sci Food Safe

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In recent years, investigations on molecular interaction mechanisms between food proteins and ligands have attracted much interest. The interaction mechanisms can supply much useful information for many fields in the food industry, including nutrient delivery, food processing, auxiliary detection, and others. Molecular simulation has offered extraordinary insights into the interaction mechanisms. It can reflect binding conformation, interaction forces, binding affinity, key residues, and other information that physicochemical experiments cannot reveal in a fast and detailed manner. The simulation results have proven to be consistent with the results of physicochemical experiments. Molecular simulation holds great potential for future applications in the field of food protein–ligand interactions. This review elaborates on the principles of molecular docking and molecular dynamics simulation. Besides, their applications in food protein–ligand interactions are summarized. Furthermore, challenges, perspectives, and trends in molecular simulation of food protein–ligand interactions are proposed. Based on the results of molecular simulation, the mechanisms of interfacial behavior, enzyme‐substrate binding, and structural changes during food processing can be reflected, and strategies for hazardous substance detection and food flavor adjustment can be generated. Moreover, molecular simulation can accelerate food development and reduce animal experiments. However, there are still several challenges to applying molecular simulation to food protein–ligand interaction research. The future trends will be a combination of international cooperation and data sharing, quantum mechanics/molecular mechanics, advanced computational techniques, and machine learning, which contribute to promoting food protein–ligand interaction simulation. Overall, the use of molecular simulation to study food protein–ligand interactions has a promising prospect.

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Effect of sulfuric acid hydrolysis on the structure and Pickering emulsifying capacity of acorn starch

Guo,

Geng,

Shi

et al. 2024

Food Chemistry: X

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Formation mechanism of Pickering emulsion gels stabilized by proanthocyanidin particles: Experimental and molecular dynamics studies

Cited by 19 publications

References 39 publications

Cryoprotective effect of soybean oil on surimi gels and the mechanism based on molecular dynamics simulation

Cryoprotective effect of soybean oil on surimi gels and the mechanism based on molecular dynamics simulation

Molecular simulation for food protein–ligand interactions: A comprehensive review on principles, current applications, and emerging trends

Effect of sulfuric acid hydrolysis on the structure and Pickering emulsifying capacity of acorn starch

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