Program

29

Monday - Welcome, Introductions and Poster Session

  • 09.30 Welcome and registration, Poster placement
  • 11.20 Opening and School presentation
  • 11.30 Lecture: Dario Estrin, An overview of computer simulation in chemistry and QM methods to describe interactions
  • 12.30 Welcome cocktail - light meal
  • 13.30 Lecture: Aatto Laaksonen, An overview of classical methods to describe interactions and related approaches to extract informations
  • 14.30 Students will presents their posters in 2 minutes
  • 15.30 Poster session (*)
  • 16.15 Coffe Break
  • 16.45 Poster Session
  • 17.30 Closing (**)

30

Tuesday - Biomolecules Modeling and Pharmaceutical Applications

  • 09.15 Lecture: Aatto Laaksonen, Molecular studies of carriers for drug delivery
  • 10.00 Lecture: Enrico Pieroni: Atomistic modeling of biological processes in diseases
  • 10.45 Coffe break
  • 11.15 Lecture: Amit Kumar: Role and importance of molecular modeling techniques in drug design
  • 12.00 Lecture: Santiago Di Lella, Water organization around biomolecules analysis as a tool for prediction of ligand-binding
  • 12.45 Lunch
  • 14.00 Tutorial: Amit Kumar, Running NAMD, Molecular Dynamics modeling and analysis
  • 15.45 Coffe Break
  • 16.15 Tutorial: Dario Estrin, Santiago Di Lella, Multiscale, Steered MD, Free Energy Calculations and their applications
  • 18.15 Closing

31

Wednesday - Advanced Methodologies, Coarse Graining , QM-MM, …

 

  • 09.15 Lecture: Dario Estrin, Hybrid QM-MM methods
  • 10.00 Lecture: Zhongyuan Lu, Particle Dynamics techniques for very real-life applications
  • 10.45 Coffe break
  • 11.15 Lecture: Francesco Sciortino, DNA particles experiments and simulations
  • 12.00 Lecture: Francesca Mocci, Coarse grained simulation of nucleic acids
  • 12.45 Lunch
  • 14.00 Tutorial: Zhongyuan Lu, Running Galamost
  • 15.45 Coffe Break
  • 16.15 Tutorial: Dario Estrin, Santiago Di Lella, Hybrid QM-MM methods and applications to biomolecules
  • 18.15 Closing

1

Thursday - Material Science

  • 09.15 Lecture: Giancarlo Cappellini, Electronic excitations and optical properties of molecular systems
  • 10.00 Lecture: Claudio Melis: A novel tool to model polymerization via atomistic simulations
  • 10.45 Coffe break
  • 11.15 Lecture: M. Natalia Dias Soares Cordeiro, Microfluidic Janus coating of nanoparticles
  • 12.00 Lecture: Francesco Sciortino, The second critical point in supercooled water, recent numerical studies.
  • 13.15 Lunch
  • 14.45 Tutorial: Giancarlo Cappellini, Roberto Cardia, Optoelectronic properties of molecules using NWChem ( Gaussian).
  • 16.00 Coffe Break
  • 17.30 Closing
  • 18.00 Bus to Cagliari for the social dinner 

2

Friday - Biomolecules

  • 09.15 Lecture: Maria Valentini, Engineered proteins for therapeutic purposes
  • 10.00 Lecture: Vincenzo Martorana, Adding glycosilation to simulated proteins
  • 10.45 Coffe break
  • 11.15 Tutorial: Claudio Melis, Atomistic simulations for modelling thermal transport in organic and hybrid organic/inorganic materials
  • 13.15 Lunch
  • 14.30 Lecture: Dario Estrin, A concrete application of modeling in real life
  • 15.15 Lecture: Aatto Laaksonen, A concrete application of modelling in real life
  • 16.00 Poster awarding and School closing

(*) Posters will be left in view during all the school. The scientific committe will award the best poster at the end of the school.


(**) Every day there is a bus for “Polaris-Parco Scientifico” from Cagliari Piazza Matteotti Bus Station (close to train station) at 0758 (in case you miss it, next at 0845 but you will arrive late for the first lecture) and from Building 2 back to Cagliari at 1830 (strict! is the last one. Previous one at 1745).

Detailed timetable at: link

There is also a shuttle from Pula to the Park: link