Innovation in Materials and Molecular Engineering. IMEM

COMPUTER MODELING AND SOFTWARE DEVELOPMENT

In silico simulations to predict and interpret laboratory experiments. Quantum mechanics (QM), classical molecular mechanics (MM), molecular dynamics (MD), and hybrid QM/MM-MD simulations are routinely done to predict the behavior of the chemical species and/or interpret the experiments associated to the previously described research themes. In addition, new methodological developments on the QM/MM approach are performed, with special emphasis on the synergetic interactions of multiple quantum regions of large biomolecular systems (maz-QM/MM-MD) are performed. 

The group also works in the development of software like PUPIL, a QM/MM MD simulation tool; and SuSi, a builder of complex polymeric matrices.

                         
                                                                                          

Chicken egg white lysozyme imbibed in poly(3,4-ethylenedioxythiophene) matrix (left). Software scheme to simulate the multiple quantum regions within the QM/MM-MD approach (right). Ref. Chem.Commun., 2018, 54, 2118. DOI: 10.1039/C7CC09512K.

                                                                                           

 

Contact: Dr.  Joan Torras. and Dr. David Zanuy.