I apply molecular models to understand the mechanism of biological processes.

In particular, I am interested in macromolecules with a high degree of intrinsic disorder and a low degree of structure, possibly interacting with small co-factors (like metal ions).

The space and time resolution of the models depend on the properties of interest.

My particular skill is in going from one scale to the other, keeping the information of all the scales together.

1. Several flavours of the Monte Carlo method are applied to molecular chains, in order to sample the intrinsic disorder of the given molecules. The models are empirical and the statistics are rich enough to get structures that the scientists who make experiments like.

2. Configurations are selected according to experimental information (bias) and then refined in terms of atomic interactions (solvent, counter-ions, periodic boundary conditions, temperature, pressure, etc.).

3. Portions of these systems (truncated from the larger models according to the properties of interest) are described with larger resolution in space (usually lower time resolution), using density-functional theory approximation for electrons.

4. After settling these truncated models, the larger models are rebuilt at lower space resolution.

5. The entire story allows to understand the effects of the constraints imposed by the high resolution to the low-resolution model.

Attività recente del sito|Segnala abuso|Stampa pagina|Rimuovi accesso|Powered by Google Sites