Sérgio F. Sousa represented BioSIM at CECAM Meeting

Sérgio F. Sousa represented BioSIM at the “Multiscale Simulation of Photoresponsive Biological Systems” flagship workshop of CECAM, held in Tel Aviv, Israel between September 10-14th 2023. This workshop was organized under the scope of CECAM, (Centre Européen de Calcul Atomique et Moléculaire), an organization devoted to the promotion of fundamental research on advanced computational methods and to their application to important problems in frontier areas of science and technology. As the name suggests, the traditional focus of CECAM has been atomistic and molecular simulations, applied to the physics and chemistry of condensed matter. Over the last twenty years, powerful advances in computer hardware and software have supported the extension of these methods to a wide range of problems in materials science, biology and medicinal chemistry.

This workshop included around 30 participants from around the world bringing together the leading scientists in the field of multiscale modelling of natural and man-made light-responsive molecules. The major challenges in modelling these systems as well as the development of new tools to overcome them were discussed with speakers working on several families of light absorbing biological systems. Three main research area topics were discussed:

  • Simulation of static spectra describing how absorption is regulated by the environment.
  • Characterization of light-induced dynamics such as excited state proton transfer and photoisomerization.
  • Long scale molecular dynamics that describe conformational changes of biomolecules as a long term consequence of the light energy absorption.