The course aims to provide insight into the atomistic and coarse-grain computational techniques used in molecular simulation. Furthermore, it seeks to illustrate how these techniques can be used to describe and/or predict complex chemical, physical and biological phenomena.

D1 - Knowledge and understanding.
At the end of the course, the student will have to know the underlying principles
the most advanced techniques of molecular simulation and their fundamental parameters.

D2- Ability to apply knowledge and understanding.
The student must be able to appropriately use different advanced molecular simulation techniques to solve problems related to materials and process engineering.

D3 - Making judgments.
The student must be able to judge independently and analytically the results obtained from the molecular simulations.

D4 - Communication skills.
The student will have to acquire the correct technical language and describe computational experiments with autonomy.

D5 - Learning ability.
The student must be able to design a molecular simulation experiment in the engineering field.

Organic chemistry
Thermodynamics
Basic Physics and Mathematics
Molecular simulation

Advanced Molecular Dynamics experiments of systems of nano-biotechnological interest and for the development of innovative materials. Use of advanced computational techniques for the description and prediction of some fundamental chemical/physical properties.
Some examples:
a) Atomistic description of the self-assembly process of a nanomicelle.
b) Interaction between two macro-molecules: preparation of a
protein/protein system and qualitative-quantitative description of its interface.
c) Steered Molecular Dynamics (SMD) experiments for evaluation of the stability of a nano-micelle of nano-biotechnological interest and for the evaluation of the mechanical properties of nucleic acids.
d) creation of a representative model of an AFM experiment.

Introduction to python for
1) the automation of some processes necessary for the application of advanced molecular simulation techniques
2) understand the application of artificial intelligence in the field of molecular modeling.

Slides and teaching material provided by the teacher.

Advanced Molecular Dynamics experiments of systems of nano-biotechnological interest and for the development of innovative materials. Use of advanced computational techniques for the description and prediction of some fundamental chemical/physical properties.
Some examples:
a) Atomistic description of the self-assembly process of a nanomicelle.
b) Interaction between two macro-molecules: preparation of a
protein/protein system and qualitative-quantitative description of its interface.
c) Steered Molecular Dynamics (SMD) experiments for evaluation of the stability of a nano-micelle of nano-biotechnological interest and for the evaluation of the mechanical properties of nano-materials.
d) creation of a representative model of an AFM experiment.

Introduction to python for
1) the automation of some processes necessary for the application of advanced molecular simulation techniques
2) understand the application of artificial intelligence in the field of molecular modeling.

Lectures with power point slides provided to students; laboratory exercises with dedicated software and hardware.

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The evaluation will be based on an oral interview, carried out based on a paper developed on laboratory experiences.

The knowledge of the topics listed in the program and the ability to apply the acquired knowledge must emerge from the thesis and subsequent oral interview. The evaluations are expressed in thirtieths, according to the following criteria:
-Excellent (30 -30 cum laude): excellent knowledge of the topics, excellent language skills, excellent analytical skills; the student can brilliantly apply theoretical knowledge to concrete cases.
-Very good (27 -29): good knowledge of the topics, remarkable language skills, good analytical skills; the student can apply theoretical knowledge to concrete cases correctly.
-Good (24-26): good knowledge of the main topics, good command of the language; the student can apply theoretical knowledge to concrete cases.
- Satisfactory (21-23): the student does not show full mastery of the main topics of the teaching, even if he possesses the fundamental knowledge; however, he shows satisfactory language skills and sufficient ability to apply theoretical knowledge to concrete cases.
- Sufficient (18-20): minimum knowledge of the main teaching topics and technical language, limited ability to adequately apply theoretical knowledge to concrete cases.
- Insufficient (<18): the student does not have an acceptable knowledge of the various topics of the program.

This course explores topics closely related to one or more goals of the United Nations 2030 Agenda for Sustainable Development (SDGs)