Progress in ab initio modelling of biomolecules: 
towards computational spectroscopy

-a joint theory / experiments  Simbioma/Psi-K workshop-

April 02 2007 to April 04 2007, Physics Department, Rome, Italy
www.simbioma.cecam.org

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.
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A limited number of grants are available to cover accommodation costs of 
students/postdocs who wish to present a poster (please contacts the 
organizers before 5th of MARCH).

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