Multiscale simulations

Structural flexibility of biomolecules is closely coupled to function, as evidenced by many conformational changes observed on key cellular process. We actively work to effectively address the study and simulation of the dynamics of biomolecular systems with Normal-Mode Analysis (NMA), geometric algebra and other multiscale approximations.

Macromolecular Fitting

Fitting is the standard way of interpreting the information contained in electron-microscopy (EM) maps of macromolecular structures by means of the available atomic structural components. We are immersed in the development of new hybrid methods to combine multiresolution structural information in collaborating with several EM labs.

Drug Discovery

Structure-based drug design and protein ligand docking are effective and low cost strategies for drug discovery. Our group employs and develops computer-based methodologies to aid the structure rational design of new active compounds.

Protein docking

Predict how two or more proteins can interact from its individual unbound components can reveal new insights in the basic principles of molecular recognition. Moreover, the better understanding of protein-protein interactions can be useful for structure-based drug design and other applications.

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