MacKernan, Donal

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MacKernan, Donal
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MacKernan, Donal

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  • Publication
    Understanding and Controlling Food Protein Structure and Function in Foods: Perspectives from Experiments and Computer Simulations
    (Annual Reviews, 2020-01-17)
    Silva, Fernando Luís Barroso da 
    ;
    Carloni, Paolo 
    ;
    Cheung, David 
    ;
    Gulzar, Muhammad 
    ;
    Jacquier, Jean Christophe 
    ;
    Lobaskin, Vladimir 
    ;
    MacKernan, Donal 
    ;
    et al. 
    Molecular mechanisms play key roles at a fundamental and processing level, in innovative taste systems, functional and nutritional ingredients, and integrated solutions for the food, beverage and pharmaceutical markets. Incorporating a multiscale understanding of such mechanisms can provide greater insight into, and control of the relevant processes at play. Combining data from experiment, human panels and simulation through machine learning allows the construction of statistical models relating nano-scale properties to physiological outcomes and consumer tastes. This review will touch on several examples where advanced computer simulations at a molecular, meso- and multi-scale level can shed light into the mechanisms at play thereby facilitating their control. It includes a practical simulation toolbox for those new to in-silico modelling.
      373Scopus© Citations 29
  • Publication
    Unfolding the prospects of computational (bio)materials modelling
    (AIP Publishing, 2020-09-08)
    Sevink, G. J. Agur 
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    Liwo, Jozef Adam 
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    Asinari, Pietro 
    ;
    MacKernan, Donal 
    ;
    et al. 
    In this perspective communication, we briefly sketch the current state of computational (bio)materials research and discuss possible solutions for the four challenges that have been increasingly identified within this community: i) the desire to develop a unified framework for testing the consistency of implementation and of physical accuracy for newly developed methodologies, ii) the selection of a standard format that can deal with the diversity of simulation data and at the same time simplifies data storage, data exchange and data reproduction, iii) how to deal with the generation, storage and analysis of massive data, and iv) the benefits of efficient ’core’ engines. Expressed viewpoints are the result of discussions between computational stakeholders during a Lorentz Center workshop with the prosaic title Workshop on Multi-scale Modelling and are aimed at: i) improving validation, reporting and reproducibility of computational results, ii) improving data migration between simulation packages and with analysis tools, iii) popularising the use of coarse-grained and multi-scale computational tools among non-experts, opening up these modern computational developments to an extended user community.
      101Scopus© Citations 6