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Computational Life and Material Sciences


Tuesday, 3 November 2020 to Friday, 26 February 2021
Total hours: 50
Hours of lectures: 50

Examination procedure

  • oral exam


Prerequisites: Masters degree courses in Physics, Chemistry, Biology. The course is suggested for PhD and Masters degree students.


The aim of the course is to provide an overview of the theories and methodologies currently used in various fields of computational molecular sciences, ranging from biomedical sciences to material sciences. A special focus will be devoted to those models and algorithms related to molecular simulation techniques, including enhanced sampling and free energy methods. Such models will be illustrated along with relevant examples taken from recent literature and concerning different molecular modeling applications. 

Educational Goals

- Providing a basic theoretical ground for the comprehension of molecular modeling techniques currently used in the field of life and material sciences

- Developing competences on some of the most common computational methodologies used in molecular sciences

- Developing computational skills through tutorials and exercises 

- Stimulating the students to study a scientific problem of their interest suitable to be treated with molecular modeling methodologies

Bibliographical references

Molecular Modelling: Principles and Applications (2nd Edition), Leach

Understanding Molecular Simulation, Second Edition: From Algorithms to Applications (Computational Science) 2nd Edition, Frenkel

Additional articles and reference material will be provided in class.