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Professor Carla Molteni
Professor Carla Molteni

Professor Carla Molteni

  • Academics
  • Supervisors

Professor of Physics

Co-Director BiPAS CDT. Director at King's, Thomas Young Centre for the Theory and Simulation of Materials. Physics Senior Tutor.

Research subject areas

  • Physics

Contact details


Carla Molteni is Professor of Physics at King's College London and is a Fellow of the Institute of Physics. 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, Carla 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).

Carla is co-Director of the London Thomas Young Centre for the Theory and Simulation of Materials and is deputy Director of the multidisciplinary Centre for Doctoral Training BiPAS (Biological Physics Across Scales). She is member of the management board of the JCMaxwell node of CECAM and of the Materials and Molecular Modelling Hub, and is the leader of the working group “Molecules, Macromolecules and Biomolecules” of the Psik European network. She is also member of the research council of the Italian Embassy in London and of the board of directors of AISUK, the Association of Italian Scientists in the UK.

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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, 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;
  • the investigation of pressure-induced structural phase-transformations in nanomaterials