NATALIA DIAZ FERNAND · Computational chemistry and enzymology: investigation of the camp- dependent protein kinase and integration of computational methods into a single scheme

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Project objective

Elucidating how enzymes enhance the rate of the reactions that they catalyze is a major goal of contemporary biochemistry and it is an area in which computational and theoretical techniques can make a major contribution. In this regard, the present research project pursues a twofold goal. On one hand, we propose to study the catalytic mechanism of the cAMP-dependent protein kinase whose catalytic subunit is a good prototype for this large family of enzymes. We will use a broad array of computational techniques that include electrostatic calculations, docking analyses, energy optimizations, molecular dynamics simulations and free energy calculations. On the other hand, we will formulate and implement a new computational protocol that efficiently combines different theoretical approaches in a wide scheme. The ultimate goal of this research is to develop a computational tool that would allow scientists with a basic background in molecular modeling to go, as far as they want, in the computational investigation of enzyme catalysis.

Original text from CORDIS.

Participants

• COMMISSARIAT A L'ENERGIE ATOMIQUE · GIF SUR YVETTECoordinatorFrance

Links

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