[en] Beer is an alcoholic beverage produced by the fermentation of wort by the yeast Saccharomyces cerevisiae. During this process, wort sugars are transformed into ethanol, and at the same time secondary metabolites are produced that affect to the properties and the organoleptic characteristics of beer. To improve this qualities, formation of this secondary metabolites is studied. Their study is complex and using computational models to predict their formation could facilitate initial stages of the investigation. Recently various software that predict the behaviour of cytochrome P450 enzymes have been developed. These enzymes are present in S. cerevisiae. The main objective of this study is to get used to the programs CypReact and GLORY to predict the formation of secondary metabolites during wort fermentation. For this purpose, the generation of secondary metabolites from wort sugars and amino acids was simulated. Subsequently, a literature review of the properties of these compounds was carried out to check if any of them had any interesting properties that could improve beer qualities. Finally, fermentations were performed at the laboratory to analyse the metabolite production during the process by advanced analytical techniques (GC-MS/MS and LC-MS/MS). Simulation showed that from these precursors, they would be formed some interesting compounds such as glucuronic acid, N-hydroxyguanidine and 5-hydroxytriptophan, but more experiments are required to confirm the formation of these compounds and their properties. Moreover, it is necessary to study the molecules produced by GC-MS/MS and LC-MS/MS and compare them with the results obtained in the simulations to validate the usefulness of these programmes in this field of application.

[gl] A cervexa é unha bebida alcólica producida mediante a fermentación dun mosto de cereais por parte do lévedo Saccharomyces cerevisiae. Durante este proceso os azucres do mosto transfórmanse en etanol, producíndose á súa vez metabolitos secundarios que afectan as propiedades e características organolépticas da cervexa. Para mellorar as calidades da cervexa investígase a formación destes metabolitos secundarios. O seu estudo é moi complexo e o emprego de modelos de cálculo computacional para predicir a súa formación podería facilitar etapas iniciais desta investigación. Recentemente desenvolvéronse una serie de programas que predín o comportamento das enzimas do citocromo P450, presentes en S. cerevisiae. O obxectivo principal deste traballo é familiarizarse cos programas CypReact e GLORY para predicir a formación de metabolitos secundarios durante a fermentación do mosto cervexeiro. Polo tanto simulouse a produción de compostos a partir de azucres e aminoácidos do mosto. Posteriormente, levouse a cabo unha revisión bibliográfica das propiedades destes compostos para comprobar se algún tiña algunha propiedade interesante que puidese mellorar as calidades da cervexa. Finalmente, leváronse a cabo fermentacións no laboratorio para analizar a produción de metabolitos durante o proceso mediante técnicas analíticas avanzadas (GC-MS/MS e LC-MS/MS). A simulación mostrou que, a partir destes precursores, formaríanse algúns compostos de interese coma o ácido glucurónico, a N-hidroxiguanidina e o 5-hidroxitriptófano, pero requírense mais ensaios para confirmar a formación destes compostos e as súas propiedades. Por outra parte, é necesario estudar as moléculas producidas mediante GC-MS/MS e LC-MS/MS e comparalas cos resultados obtidos nas simulacións para tratar de validar a utilidade destes programas neste campo de aplicación.