| Autor: |
Barroso da Silva FL; School of Pharmaceutical Sciences at Ribeirão Preto, University of São Paulo, BR-14040-903, Ribeirão Preto, São Paulo, Brazil., Carloni P; Institute for Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany.; Department of Physics, RWTH Aachen University, 52062 Aachen, Germany., Cheung D; School of Chemistry, National University of Ireland Galway, Galway, Ireland., Cottone G; Department of Physics and Chemistry, University of Palermo, 90128 Palermo, Italy., Donnini S; Department of Biological and Environmental Science, University of Jyväskylä, Jyväskylä 40014, Finland., Foegeding EA; Department of Food, Bioprocessing, & Nutrition Sciences, North Carolina State University, Raleigh, North Carolina 27695, USA., Gulzar M; UCD School of Agriculture and Food Science, University College Dublin, Dublin 4, Ireland., Jacquier JC; UCD School of Agriculture and Food Science, University College Dublin, Dublin 4, Ireland., Lobaskin V; UCD School of Physics, University College Dublin, Dublin 4, Ireland., MacKernan D; UCD School of Physics, University College Dublin, Dublin 4, Ireland., Mohammad Hosseini Naveh Z; Kashmar Higher Education Institute, Kashmar, Iran., Radhakrishnan R; Department of Bioengineering, University of Pennsylvania, Philadelphia, Pennsylvania, 19104, USA., Santiso EE; Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA. |
| Abstrakt: |
The structure and interactions of proteins play a critical role in determining the quality attributes of many foods, beverages, and pharmaceutical products. Incorporating a multiscale understanding of the structure-function relationships of proteins can provide greater insight into, and control of, the relevant processes at play. Combining data from experimental measurements, human sensory panels, and computer simulations through machine learning allows the construction of statistical models relating nanoscale properties of proteins to the physicochemical properties, physiological outcomes, and tastes of foods. This review highlights several examples of advanced computer simulations at molecular, mesoscale, and multiscale levels that shed light on the mechanisms at play in foods, thereby facilitating their control. It includes a practical simulation toolbox for those new to in silico modeling. |
