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Carla Molteni is Professor of Physics at King's College London. She is an expert in atomistic simulations applied to materials and biological systems, and works at the interface of physics with chemistry, materials science and biology. Before joining King's, she held an EPSRC Advanced Research Fellowship at the Cavendish Laboratory, University of Cambridge, and a College Research Fellowship at New Hall (now Murray Edwards College). Previously, she was a postdoctoral researcher at the Max Planck Institut fuer Festkoerperforschung in Stuttgart (Germany) and a EU Human Capital & Mobility Postdoctoral Fellow at the Cavendish Laboratory. She obtained her Laurea and PhD in Physics at the University of Milan (Italy).

Prof Carla Molteni @ the Thomas Young Centre

Prof Carla Molteni @ Meet the Professors



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, light or the binding of a ligand.

We use a number of simulation techniques, from classical and ab-initio (density functional theory) molecular dynamics to enhanced sampling methods, metadynamics, plus methodologies to deal with excited states. Systems we have studied range from grain boundaries, liquid metal surfaces, polymers and nanocrystals to sugars, photoactive proteins and neuroreceptors.

Current research projects include:

  • the investigation of pressure-induced structural phase-transformations in nanomaterials;
  • the growth of ice crystals;
  • the search for accurate and affordable ways to evaluate excitations in biological systems;
  • the elucidation of the microscopic mechanisms of neurotransmitter binding and channel gating mechanisms in ligand-gated ion channels, an important class of biomolecules involved in many neurological disorders;
  •  the characterisation of polyphenols (e.g. green tea catechins) and their interaction with medically relevant proteins