This workshop will bring together researchers with experience in developing ab initio quantum mechanical simulations and in applying it to biophysical problems.
The goal is to achieve a mutual understanding of the capabilities of ab initio modeling and the relevant biological problems to which they may be applied.

Organisers:

Confirmed Participants:

• Prof. Francesco Buda - (University of Leiden, Leiden, The Netherlands)
  
• Dr. Matteo Ceccarelli - (University of Cagliari, Cagliari, Italy)
  
• Prof. Rosa Di Felice - (INFM-S3, Modena, Italy)
  
• Dr. Irmgard Frank - (University of Muenich, Muenich, Germany)
  
• Dr. Francesco Luigi Gervasio - (ETH, Zurich, Switzerland)
  
• Dr. Olivia Pulci - (University of Rome, Rome, Italy)
  
• Prof. Ursula Roethlisberger - (EPFL, Lausanne, Switzerland)
  
• Dr Carme Rovira - (Universitat de Barcelona, Barcelona, Spain)
  
• Dr. Valentina Tozzini - (NEST-INFM, Scuola Normale Superiore, Pisa, Italy)
  
• Maria Carola Colombo - (EPFL, Lausanne, Switzerland)
  
• Carlo Cavazzoni - (Cineca, Bologna, Italy)
  
• Prof. Giacinto Scoles - (Princeton University, Princeton, USA - SISSA, Trieste, Italy
  

Preliminary program:

Saturday May 15 2004, SISSA, Lecture room D 15:00 Paolo Carloni The Democritos Simulation Center 15:15 Giacinto Scoles Protein-surface and metal atom-ligand interactions 16:00 Irmgard Frank Simulation of photoreactions in large systems 16:30 --- Coffee break --- 16:45 Valentina Tozzini Modeling the Intrinsically Fluorescent Proteins 17:15 Olivia Pulci Excited states theory: applications and perspectives 17:45 --- Poster section --- Dinner in Agriturismo: leaving at 19:15 Adriatico   Sunday May 16 2004, SISSA, Lecture room D 9:00 Prof. Ursula Roethlisberger --- 9:45 Francesco Buda On the coloration mechanism of crustacyanin in the lobster shell 10:15 --- Coffee break --- 10:30 Dr. Matteo Ceccarelli Molecular dynamics simulations of antibiotics translocation through a porin 11:00 Rosa Di Felice --- 11:30 Francesco Luigi Gervasio Applications of metadynamics to systems of biological interest 12:30 --- Lunch --- 14:30 Carme Rovira Ligand binding in catalases 15:00 Carlo Cavazzoni High Performance Computing and Biological Simulations 15:30 departure