Research
Our research group works on structure, function and structure-function relationship of biomolecules and materials using advanced computational chemistry methods. The employed computational chemistry techniques are Quantum Mechanics (QM), atomistic and Coarse Grained (CG) Molecular Dynamics (MD) simulations, Brownian Dynamics (BD) simulations combining Quantum Mechanics/Molecular Mechanics (QM/MM) descriptions. Moreover, we use experimental methods to verify our computational results.
Interaction of proteins with materials
This project uses advanced computational chemistry tools to predict the interaction of plasma proteins with materials, and determine the impact of the different properties of the surfaces in their anti/non-biofouling properties.
Interaction of viruses with materials
This project uses advanced computational chemistry tools to predict the interaction of enveloped viruses with surfaces, and determine the impact of the different properties of the surfaces in their interactions with the virus. MAT4COVID as part of this project has been funded by European Union.
Marie Sklodowska-Curie Actions Individual Fellowship (MSCA-IF Grant agreement ID: 101026158)
nano-reinforced polymers
This project is meant to understand the mechanism underlying the extraordinary properties offered by nano-particles and therefore help guide the experiments using computational chemistry methods. Particular attention will be given to explore the interfacial properties between the NP and the surrounding polymer.
Investigation of interfacial, mechanical, thermal and electrical properties of materials
Although there are many reports on alloys, studies on the relation between their atomic composition and their mechanical and thermodynamic properties, at the same time, are still missing. Given the enormous set of options in terms of alloying, it is impossible to perform experimental screening of all probable combinations in a reasonable timeframe. Hence, in the present study we use first-principles calculations to investigate the feasibility of forming and also the performance of the ternary alloys. The aim is to find an alloy with the optimum behavior. Furthermore, the mechanical, electrical and thermal properties are taken into consideration for the alloys and the H-alloys systems.