Biophysics

• Multiscale QM/MM modelling of protein active sites

  • Integration of new ground- and excited-state quantum chemical methods in a QM/MM and polarizable MM framework
  • Assessment of excited-state approaches for applications to the photodynamics of biologic chromophores
  • Tuning of the optical properties of chromophores by the molecular environment

• Optical properties and excited-state dynamics of photo-active proteins (receptors, ion channels/pumps, fluorescence proteins)

  • Retinal ultrafast photoizomerization dynamics (the first step in the process of vision)
    (group meeting presentation by A. Castro, 2002)
  • Colour tuning of retinal in rhodopsins
    (group meeting presentation by M. Wanko, 2008)
  • Fluorescence properties of the Green-flourescent protein (GFP)
    (Talk presented in Maratea (2004) by M.A.L. Marques)
  • Structural and optical transitions of biliverdin
    (group meeting presentation by Yann Pouillon))
  • Introduction to MM and QM/MM methods for Biomolecules
    (group meeting presentation by Xabier López)
  • DIPC 2003 Scientific Highlight Understanding biological photoreceptors

Scientific highlights

• Light-harvesting supra-molecular triad: a TDDFT study