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Academic Staff

Prof Carla Molteni

 Carla Molteni

Telephone: +44 20 7848 2170

Office: S7.23

Research Group: Theory & Simulation of Condensed Matter

Office Hours:  TBC

Thomas Young Centre

Prof Carla Molteni


  • Professor of Physics, King's College London [2014-]
  • Reader in Physics, King's College London [2006-2014]
  • Lecturer in Physics, King's College London [2004-2006]
  • EPSRC Advanced Research Fellow, University of Cambridge [1999-2003] and King's College London [2003]
  • College Research Fellow, New Hall (now Murray Edwards College) [2000-2003]
  • Postdoctoral Researcher, Max Plank Institut fuer Festoerperforschung, Stuttgart (Germany) [1996-1998]
  • EU Human Capital & Mobility Postdoctoral Fellow, Cavendish Laboratory, University of Cambridge [1994-1996]
  • PhD in Physics, University of Milan (Italy) [1994]
  • Laurea in Physics, University of Milan (Italy) [1990]


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 methods, like metadynamics, for accelerating rare events, 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 green tea catechins and their interaction with medically relevant proteins
Selected Publications

Selected Publications

Publications Repository

  • Dominic Botten, Giorgia Fugallo, Franca Fraternali and Carla Molteni, A Computational Exploration of the Interactions of the Green Tea Polyphenol (-)-Epigallocatechin 3-Gallate with Cardiac Muscle Troponin C”, PLoS ONE 8(7): e70556 (2013). DOI:10.1371/journal.pone.0070556
  • Niccolo' R.C. Corsini, Andrea Greco, Nicholas D. M. Hine, Carla Molteni and Peter D. Haynes, "Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory”, J. Chem. Phys. 139, 084117 (2013). ISSN: 0021-9606. DOI: 10.1063/1.481913
  • Jamie A. Ashby, Ian V. McGonigle, Kerry L. Price, Netta Cohen, Federico Comitani, Dennis A. Dougherty, Carla Molteni and Sarah C. R. Lummis, "GABA binding to an insect GABA receptor: a molecular dynamics and mutagenesis study", Biophys. J. 103, 2071 (2012).
  • Rinaldo Zucca, Mauro Boero, Carlo Massobrio, Carla Molteni and Fabrizio Cleri, “Interacting Lewis-X carbohydrate pairs in condensed phase”, J. Phys. Chem. B 115, 12599 (2011).
  • Brent G. Walker, Nicola Marzari, and Carla Molteni, “The Structure of Liquid Metal Surfaces: a First Principles Perspective”, in Metallic Systems: a Quantum Chemistry Perspective, O. Coskuner, T. Allison, C. Gonzalez Eds., Taylor & Francis (2011).
  • Clive Bealing, Giorgia Fugallo, Roman Martonak and Carla Molteni, "Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information", Phys. Chem. Chem. Phys. 12, 8542 (2010).
  • Yuchen Ma, Michael Rohlfing and Carla Molteni, "Modelling the excited states of biological chromophores within many body Green's function theory", J. Chem. Theor. Comp. 6, 257 (2010).
  • Thomas J. McCormack, Claudio Melis, Jose' Colon, Elaine A. Gay, Arpad Mike, Robert Karoly, Patricia W. Lamb, Carla Molteni and Jerrel L. Yakel, "Rapid desensitization of the rat α7 nAChR is facilitated by the presence of a proline residue in the outer β-sheet", J. Physiol. 588.22, 4415 (2010).
  • Clive Bealing, Roman Martonak and Carla Molteni, “The Wurtzite to Rock Salt Transition in CdSe: A Comparison between Molecular Dynamics and Metadynamics Simulations", Solid State Sciences, 12, 157(2010).
  • Yuchen Ma, Michael Rohlfing and Carla Molteni, “Excited States of Biological Chromophores studied using Many-Body Perturbation Theory: Effects of Resonant-antiresonant coupling and Dynamical Screening”, Phys. Rev. B 80, 241405 (R) (2009).
  • Claudio Melis, Giovanni Bussi, Sarah C.R. Lummis and Carla Molteni, “Trans-cis Switching Mechanisms in Proline Analogues and their Relevance for the Gating of the 5-HT3 receptor”, J. Phys. Chem. B 113, 12148 (2009).
  • Eneritz Muguruza Gonzalez, Leonardo Guidoni and Carla Molteni, “Chemical and Protein Shifts in the Absorption Spectrum of the Photoactive Yellow Protein: a Time-dependent Density Functional Theory / Molecular Mechanics Study” , Phys. Chem. Chem. Phys. 11, 4556 (2009).
  • Vanessa Leone, Gianluca Lattanzi, Carla Molteni and Paolo Carloni, “Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations”, PLos Comp. Biol. 5, e1000309 (2009).
  • Clive Bealing, Roman Martonak and Carla Molteni, “Pressure-induced Structural Phase Transitions in CdSe: a Metadynamics Study”, J. Chem. Phys. 130, 124712 (2009).
  • Claudio Melis, Sarah C.R. Lummis and Carla Molteni, “Molecular dynamics simulations of GABA binding to the GABAC receptor: the role of Arg104”, Biophys. J. 95, 4115-4123 (2008).
PhD Vacancies

Applications are invited for research in the Theory & Simulation of Condensed Matter group.

To apply for the Physics MPhil/PhD please fill in an application form  Further details and guidelines can be found here.

All relevant information regarding eligibility, including academic and English language requirements, is available from the online prospectus.

Funding your PhD

We have several funded opportunities available.  All eligible applications will be automatically considered for these award.   There are a number of funding schemes available associated with different application deadlines and eligibility requirements. Please visit our 'Funding your PhD' webpage.

For further details contact Prof Carla Molteni and/or the Postgraduate Tutor Dr Cedric Weber.

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