EXPERTISE

methods for statistical mechanics systems and high performance
computing for scientific applications.

At CRS4 I've been working on Parallel Computing, Computational
Chemistry  and Fuel Cells projects before joining the Bioinformatics group.

CURRENT RESEARCH

Proteins inside the cell are not static entities but they sample large ensemble of conformations around their average structure.

In biology this concept has recently gained attention leading to an extension of the sequence->structure->function  paradigm to include dynamics.

Biological function of proteins is ultimately rooted in their physical motions and thus to understand proteins in action, a fourth dimension, time must be added to the snapshots of proteins frozen in crystal structure.

• We use sophisticated and computationally complex approaches to protein dynamics as Molecular Dynamics, Normal Modes Analysis, Principal Components Analysis, Steered Molecular Dynamics to study protein dynamics on a wide range of time-scales.
  

• We complement our studies by protein-protein Docking analysis to enforce the statistical significance of generated conformations ensemble and to model mutual protein-protein interactions and elucidate binding mechanisms.
  

• We develop new approaches for molecular design, binding large datasets of ligands to protein medical targets to screen the most active molecules as drug candidates.
  

• We are interested in using this knowledge to design novel proteins with desired properties, to help discover and develop new therapeutic agents, to elucidate important pathways in the living cell.
  

• Protein-Protein Docking   poster ISMB/ECCB07
  
• Identification of Functionally Relevant Motions in Protein 

• In silico Transglutamination Sites Prediction (in collaboration with BIOKER S.r.l.)
  

PUBLICATIONS

ADDRESS

Maria Valentini

CRS4 Bioinformatics Group

Parco Tecnologico della Sardegna, Eificio1

Loc. Piscina Manna

09010 Pula (CA)

Italy

e-mail: maria"at"crs4.it