The scientific School

Computational molecular modeling (CMM) is world/wide recognized as an important area of science, with applications to a wide spectrum of disciplines, including biomedicine, nutraceuticals, functional foods, physics, chemistry and biochemistry, materials science, nanosciences, energy and environmental sciences.

CMM techniques have demonstrated in many years to be successful, leading to the development of computational models and to fast and accurate algorithms of increasing complexity. These techniques are currently used by many researchers all over the world, both in the academic and industrial context, contributing to create innovative products and understanding complex mechanisms, overall contributing to improve life quality and impacting traditional animal tests.

The scientific school is financed by Sardegna Ricerche and the Autonomous Region of Sardinia.

Who should attend

The School is targeted at students, graduate students, early-stage researchers, researchers, technologists and professionals in sectors as biomedicine, nutraceuticals, functional foods, physics, chemistry, biochemistry, materials science, nanosciences, energy and environmental sciences. Participants should have some basic domain background knowledge and an interest in molecular modeling, its operational methods, potentialities, limits and its integration with experimental data.


Aatto Laaksonen, Stockholm University
Dario Estrin, Buenos Aires University
Amit Kumar, Cagliari University
Santiago Di Lella, Buenos Aires University
Francesca Mocci, Cagliari University
Maria Valentini, CRS4
Enrico Pieroni, CRS4
Giancarlo Cappellini, Cagliari University
Roberto Cardia, Cagliari University
Claudio Melis, Cagliari University
Vincenzo Martorana, CNR Palermo
Francesco Sciortino, Rome La Sapienza University
Maria Natalia Dias Soeiro Cordeiro, Porto University
Zhongyuan Lu, Jilin University, China

Scientific committee

Aatto Laaksonen, Stockholm University
Dario Estrin, University of Buenos Aires
Francesca Mocci, Cagliari University
Maria Valentini, CRS4
Enrico Pieroni, CRS4


Today CMM procedures are very often combined to traditional lab techniques and represent a very useful tool to increase job opportunities for applied researchers in both academic and industrial fields.
Those considerations are the ratio underpinning the organization of the school, whose aim is to respond to a double challenge. On one hand the comparison, integration and explanation of experimental data in real application cases, on the other hand the practical transmission to the participants of the most modern results offered by the new simulation techniques.
We hope this knowledge will enable young researchers to use critically and consciously the specific computational packages for the problems of their interest.

We have observed that often the developers of new techniques and algorithms in molecular modeling are not aware of the real application needs and, conversely, the users interested to study specific molecules or materials in a production environment are not aware of the possibilities offered by the new approaches. The third challenge of the school is precisely to merge these two worlds through a constructive dialogue, with a common language targeted to a real integration of the new approaches in real applications.

What you will learn

The school will form expert of computational modeling able to support industrial and academical R&D labs, about experimental design, data interpretation and analysis, functional discovery, … an aspect the organizers believe will represent one of the main job opportunity for the discipline. Therefore the school will focus on the continuous dialogue with experimental data. Participants will be provided with the tools necessary to i) understand which aspects of the systems (molecules, complexes, processes, ...) of interest can be studied with CMM techniques, ii) know which CMM techniques are available and their applicative fields, objectives and limits; iii) analyze, interpret, compare the results of these techniques in real applications, and iv) be able to plan a virtual experiment in an optimal way and be able to evaluate the reliability of the achieved results.


The course is scheduled to begin on the morning of Monday July 29th; Mon-Fri will be full course days; the course will finish on Friday lunch time. The course is organized in a way to alternate lectures (typically in the morning) and practical sessions (tipically in the afternoon). Both lectures and practical sessions will be held in English. The lectures are public. The practical sessions will give participants the opportunity to learn practical molecular modeling tools and test them in concrete cases. Access to the practical sessions is reserved to official School participants. Participants will have to bring their own laptops, though upon request we can loan computers for the sessions. The School Team will support participants to prepare the computers for the practical activities. Students will have ample time to meet and speak with lecturers, especially at the coffee breaks, lunches and the social event.


CRS4 wishes to thank Argiolas and Colline del Vento for the commitment in the promotion of scientific research, education and dissemination in Sardinia with an international perspective.