Organisers

• Leonardo Guidoni (Physics Dept. University of Roma)
• Simone Raugei (SISSA, Trieste)
• Michele Cascella (University of Bern)

Supports

 Psi-k

 SimBioMa

Università di Roma

The University of Rome "La Sapienza" will contribute to cover the expenses for non-European partecipants Status: Requested

Advertising the conference through the web site:http://www.ccl.net/

 COST - MolSimu

Description

PRELIMINARY PROGRAM IS AVAILABLE as pdf IN THE "FILE REPOSITORY"

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.

Scientific Objectives

The first scientific objective of the workshop is to assess the capabilities and the limits of the current computational ab initio techniques to study spectroscopic properties of biomolecules. At the same time it will be important to design common strategies for the development of future theoretical tools. In particular, the following topics will be covered:
- Excited states and optical spectroscopy
- NMR, EPR, IR, Raman, Mossbauer, electronic spectroscopy, EXAFS etc.
- Computational Biophysics beyond DFT
- Linear scaling ab initio methods
- Time dependent Density Functional Theory: flaws and improvements
- High level ab initio approaches to excited states
- Calculation of IR, Raman and NMR spectra of drug/protein complexes
- Electron Transfer process in (bio)molecules
- Hybrid methods


LIST OF SPEAKERS:

V. Blum; FHI MPG, Berlin - Germany
J. Blumberger; University of Cambridge - United Kingdom
F. Buda; University of Leiden - Netherlands
G. Bussi; ETHZ, Zurich -Switzerland
P. Carloni; SISSA, Trieste - Italy
S. Chakrapani; University of Chicago - USA
G. Ciccotti; University of Rome "La Sapienza" - Italy
L. Colombi Ciacchi; IZBS University of Karlsruhe - Germany
C. Filippi; University of Leiden - Netherlands
S. Haacke; IPCMS, Strasbourg - France
M.S. Helfand; Case Western Reserve University - USA
M. Iannuzzi; PSI, University of Zurich, Switzerland
M. Kaupp; University of Wuerzburg - Germany
D. Marx; Ruhr-University Bochum - Germany
C. Molteni; King's College of London - United Kingdom
S. Morante; University of Rome "Tor Vergata" - Italy
S.B. Nielsen; University of Aarhus - Denmark
M. Olivucci; University of Siena - Italy
O. Pulci; University of Rome "Tor Vergata" - Italy
U. Roethlisberger; EPFL, Lausanne - Switzerland
A. Rubio; Universidad del Pais Vasco - Spain
D. Sebastiani; MPI Mainz - Germany
A.L. Sobolewski; IF PAN Warsaw - Poland
M. Sulpizi; University of Cambridge - United Kingdom
I. Tavernelli; EPFL, Lausanne - Switzerland
V. Tozzini; Scuola Normale Superiore, Pisa - Italy
J. Vandevondele; University of Zurich - Switzerland
R. Vuilleumier; University of Paris "Pierre et Marie Curie" - France

References

[1] Carey, P.R. , Annu.Rev.Phys.Chem. 57 527-- (2006)

[2] Carloni, P. and Rothlisberger, U. and Parrinello, M. The role and perspective of ab initio molecular dynamics in the studyof biological systems, Accounts of Chemical Research 35 455--464 (2002)

[3] Colombo, M.C. and Guidoni, L. and Laio, A. and Magistrato, A. andMaurer, P. and Piana, S. and Rohrig, U. and Spiegel, K. and Sulpizi,M. and VandeVondele, J. and Zumstein, M. and Rothlisberger, U. Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymaticreactions, Chimia 56 11--17 (2002)

[4] Koetting, K. and Gerwert, K. , Chemphyschem 6 -- (2005)

[5] Wanko, M;Garavelli, M.;Bernardi F.;Niehaus T.A. Frauenheim T. ElstnerM. A global investigation of excited state surfaces within time-dependentdensity-functional response theory, J.Chem.Phys. 120 1674--1692 (2004)

[6] Weiss, S. Measuring conformational dynamics of biomolecules by single moleculefluorescence spectroscopy, Nat.Struct.Biol. 7 724--729 (2000)