Exposure of thiol groups in the heat-induced denaturation of β-lactoglobulin

Zeiler, Rosanne N. W.; Bolhuis, Peter G.

doi:10.1080/08927022.2014.926547

Cited by 17 publications

(8 citation statements)

References 31 publications

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“…BLG has a free Cys residue, which is necessary to promote the formation of S‐S bonds during heat‐induced denaturation. MD simulations enable to find the mechanism under which the heat‐induced loss of the helical structure is key to more easily expose the Cys residue to form an S‐S bond (Zeiler & Bolhuis, ). Based on these findings, it has been hypothesized that the initial step for BLG aggregation can be partially attributed to the thiol‐disulphide exchange between Cys121 and the exposed S‐S (Cys66‐Cys160) bond.…”

Section: Simulations To Evaluate the Dynamic Behaviors Of Componenmentioning

confidence: 99%

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Chen

Huang

Miao

et al. 2018

Comp Rev Food Sci Food Safe

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Molecular dynamics (MD) simulation is a useful technique to study the interaction between molecules and how they are affected by various processes and processing conditions. This review summarizes the application of MD simulations in food processing and safety, with an emphasis on the effects that emerging nonthermal technologies (for example, high hydrostatic pressure, pulsed electric field) have on the molecular and structural characteristics of foods and biomaterials. The advances and potential projection of MD simulations in the science and engineering aspects of food materials are discussed and focused on research work conducted to study the effects of emerging technologies on food components. It is expected by showing key case studies that it will stir novel developments as a valuable tool to study the effects of emerging food technologies on biomaterials. This review is useful to food researchers and the food industry, as well as researchers and practitioners working on flavor and nutraceutical encapsulations, dietary carbohydrate product developments, modified starches, protein engineering, and other novel food applications.

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Section: Simulations To Evaluate the Dynamic Behaviors Of Componenmentioning

confidence: 99%

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Chen

Huang

Miao

et al. 2018

Comp Rev Food Sci Food Safe

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“…(2019) reported that the complexation of WP and blueberry pectin might be strengthened by pasteurisation, which caused the increase of the particle size. After heating WP and pectin in the solution, the WP will denature and display the previously blocked reactive sulfhydryl groups, which form aggregates by interacting with pectin (Zeiler & Bolhuis, 2015). In the spray drying group (Fig.…”

Section: Resultsmentioning

confidence: 99%

Effects of different saccharides on the microstructure and functional properties of protein in goat milk during processing

Wang

Zhang

et al. 2021

Int J of Food Sci Tech

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This study investigated the changes in the characteristics of goat milk protein in the presence of trehalose, chitooligosaccharide and pectin during two practical dairy processing operations of pasteurisation and spray drying. The highest denaturation temperature and the largest particle size of milk protein were found in goat milk added with pectin after pasteurisation. And particles with more uniform and compact morphology were observed in goat milk protein with these three saccharides. An elevated emulsifying activity index of 24.37 m/g−2 was observed in protein after spray drying due to chitooligosaccharide. And the foam stability was also improved significantly in the presence of trehalose and pectin during pasteurisation. During spray drying, saccharides showed the stabilizing effect on goat milk protein. This study revealed a complex interplay between the type of saccharides and the processing operation applied to goat milk, which might be of great significance for the production and processing of goat milk.

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“…In the case of peptides, viable MD models can be obtained in a short time frame using the widely available GPU computers, as demonstrated by our computational study of guanylin. At the same time our method should facilitate MD studies of folding intermediates as well as misfolded states that are contingent on certain disulfide bonding patterns 86 – 88 .…”

Section: Discussionmentioning

confidence: 99%

Simple MD-based model for oxidative folding of peptides and proteins

Izmailov

Podkorytov

Skrynnikov

2017

Sci Rep

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Significant strides have been recently made to fold peptides and small proteins in silico using MD simulations. However, facilities are currently lacking to include disulfide bonding in the MD models of protein folding. To address this problem, we have developed a simple empirical protocol to model formation of disulfides, which is perturbation-free, retains the same speed as conventional MD simulations and allows one to control the reaction rate. The new protocol has been tested on 15-aminoacid peptide guanylin containing four cysteine residues; the net simulation time using Amber ff14SB force field was 61 μs. The resulting isomer distribution is in qualitative agreement with experiment, suggesting that oxidative folding of guanylin in vitro occurs under kinetic control. The highly stable conformation of the so-called isomer 2(B) has been obtained for full-length guanylin, which is significantly different from the poorly ordered structure of the truncated peptide PDB ID 1GNB. In addition, we have simulated oxidative folding of guanylin within the 94-aminoacid prohormone proguanylin. The obtained structure is in good agreement with the NMR coordinates 1O8R. The proposed modeling strategy can help to explore certain fundamental aspects of protein folding and is potentially relevant for manufacturing of synthetic peptides and recombinant proteins.

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Exposure of thiol groups in the heat-induced denaturation of β-lactoglobulin

Cited by 17 publications

References 31 publications

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Molecular Dynamics Simulation for Mechanism Elucidation of Food Processing and Safety: State of the Art

Effects of different saccharides on the microstructure and functional properties of protein in goat milk during processing

Simple MD-based model for oxidative folding of peptides and proteins

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