PROJECTS

FATTY ACID DECARBOXYLASES TO PRODUCE RENEWABLE OLEFINS

We use Molecular Dynamics and Quantum Chemistry to understand details of the catalytic cycle of metalloenzymes able to decarboxylate fatty acids to renewable terminal olefins.

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Terminal olefins synthesized by enzymes have important implications for the economy decarbonization, as they can substitute the fossil origin of many products utilized by society, such as fuels and plastics.

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FATTY ACID PHOTODECARBOXYLASE: MECHANISMS OF RENEWABLE ALKANE PRODUCTION

Fatty acid photodecarboxylases are enzymes capable of producing renewable alkanes from fatty acids when stimulated by blue light.

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The blue light excites a cofactor bound to the enzyme, which then proceeds to the decarboxylation reaction.

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We are interested in applying Theoretical and Computational Chemistry methods to understand mechanistic details of this new class of enzymes.

MECHANISMS OF CYTOCHROMES P450

Cytochromes P450 are a big family of enzymes that employ the heme group to catalise different types of reactions related to metabolic processes.

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Many P450s have been utilized as biocatalysts to produce green chemicals.

We employ Molecular Dynamics with Enhanced Sampling techniques to evaluate free energy profiles associated to different steps of cytochrome P450 mechanisms.