We design computer experiments to elucidate and predict complex processes in materials and biomolecules, by accurately calculating, with the aid of powerful computers, how atoms interact, rearrange and react to external stimuli, such as pressure and light.
We use a number of simulation techniques, from classical and ab-initio (density functional theory) molecular dynamics to enhanced sampling methods, like metadynamics, plus methodologies to deal with excited states. Systems we have studied range from grain boundaries, liquid metal surfaces, polymers and nanocrystals to sugars, polyphenols, photoactive proteins and neuroreceptors.
Current research projects include the elucidation of the activation mechanisms in ligand-gated ion channels, the characterisation of fluorescent molecular rotors, the exploration of polyphenols (e.g. green tea catechins) and their interactions with proteins and DNA, the growth of ice crystals, and the investigation of pressure-induced structural phase-transformations in nanomaterials.
Ion Channels, Photoexcitations, Photoactive Proteins, Molecular Rotors and Switches, Biomolecules, Surfaces, Nanoparticles, Pressure-induced phase transformations