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First principle electronic structure calculations are an emerging theoretical and computational tool to unravel mechanistic details of biological systems. Its rapid development is opening the avenue to the study of increasingly large and chemically complex systems and, at the same time, to the possibility to perform affordable and accurate calculations of structural, dynamical and spectroscopic properties of biomolecules. At the same time, experimental molecular spectroscopy is also an extremely active and fast-developing field, which is evolving towards the possibility to perform precise measurements on single molecules. Accurate experimental determination of spectroscopic properties of biomolecules, in combination with structural information from X-Ray or NMR are currently providing the ingredients to theoretical biophysicists for ab-initio modelling of biospectroscopy. First principle determination of biomolecular properties can therefore provide the unique opportunity to directly compare structure and functional information in a predictive way. Unfortunately, in many cases, theoretical and technical challenges are currently preventing computer modelling to be used the quantitative comparison with the experiments. A number of crucial technical problems and methodological issues have been arising in recent years, and a strong effort is currently undertaken to their overcome. The aim of the proposed workshop is to give to the researchers who are active in this field the opportunity to exchange and integrate their expertise with the specific target of merging together different techniques, which might help bring the calculations closer to the experiments. To stimulate the debate between experimental biophysicists and theoretical and computational physicists the participation of few experimental groups is also scheduled.