Application of QM/MM Methods in the Development of Biocatalysts

Project funded by Fundação para a Ciência e a Tecnologia, I.P. (FCT) (FCT_CPCA_2020_01), grant CPCA/A00/7140/2020. Funded amount: EUR 308, as stated by the source. Runs 2021-01-01 to 2021-12-31. Keywords: biocatalysis, quantum mechanics, plastic degradation, enzymatic catalysis, Medical and health sciences, Medical and health sciences/Medical biotechnology. Source: OpenAIRE Graph, from the funder's project data (collected by OpenAIRE on 2026-07-23); national funding data, not CORDIS; selected because its keywords name quantum. Abstract given by the source: Enzymes are superb catalysts capable of accelerating reactions by many orders of magnitude. Among all known catalysts, enzymes are often the most efficient, specific and selective. In addition, they are biodegradable and non-toxic. These characteristics make them very promising tools for industrial applications. However, enzymes are normally not optimally suited for industry, and need to be customized and engineered to the required function, which normally entails a detailed atomic-level chemical knowledge on their catalytic mechanism, transition state structure, participating amino acid residues and specific role. Rational protein engineering by quantum mechanical/molecular mechanics (QM/MM) methods is an effective strategy to elucidate the role played by individual amino acid residues in the activity of different enzymes and propose and evaluate new mutations to improve their activity. QM/MM methods have been implemented in variety of software packages, including Gaussian and ORCA, providing very accurate results in the study of enzymatic reactivity and in the elucidation of catalytic pathways. This project will apply QM/MM methods to solve the catalytic mechanism of enzymes with potential application as biocatalysts. In addition, the project will focus on rationally improving the catalytic efficiency of these enzymes, through in silico predictions combined with experimental data.

Original source.

Source: OpenAIRE Graph: projects of national funders, OpenAIRE, from the project data of Fundação para a Ciência e a Tecnologia, I.P. (FCT). Retrieved 2026-10-28. Licence: Creative Commons Attribution 4.0 (OpenAIRE Graph). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: Creative Commons Attribution 4.0 (CC BY 4.0).

AI-assisted summary: The project "Application of QM/MM Methods in the Development of Biocatalysts" is funded by FCT with a grant of EUR 308, running from January 1 to December 31, 2021. It focuses on biocatalysis and the engineering of enzymes for industrial applications. Suggested technology pillar: enabling. Generated by AI from the public source text; it may contain errors and the original source is authoritative.