Unit PROGRAMMING IN COMPUTATIONAL CHEMYSTRY II
- Course
- Chemical sciences
- Study-unit Code
- A005344
- Curriculum
- Theoretical chemistry and computational modelling
- Teacher
- Maria Noelia Faginas Lago
- Teachers
-
- Maria Noelia Faginas Lago
- Hours
- 7 ore - Maria Noelia Faginas Lago
- CFU
- 1
- Course Regulation
- Coorte 2025
- Offered
- 2025/26
- Learning activities
- Altro
- Area
- Abilità informatiche e telematiche
- Sector
- NN
- Type of study-unit
- Obbligatorio (Required)
- Type of learning activities
- Attività formativa monodisciplinare
- Language of instruction
- English
- Contents
- Programming is the discipline aimed at solving problems with the computer. It is therefore an activity in which theory and methodology have an inevitable practical impact, and where it is impossible to learn without doing. The PROGRAMMING IN COMPUTATIONAL CHEMYSTRY II course therefore intends to provide an introduction to the methodologies of design, development and analysis of basic algorithms for scientific calculation as well as the use of the main calculation tools (hardware and software), with particular attention to and application towards classical molecular dynamics.
- Reference texts
- Computational Quantum Chemistry II - The Group Theory Calculator; di Charles M. Quinn, Patrick Fowler e David Redmond. Methods in Computational Chemistry; (volume 2, Relativistic Effects in Atoms and Molecules) a cura di Stephen Wilson. New Horizons in Computational Chemistry Software; di Filatov, Choi e Olivucci
- Educational objectives
- The educational objectives of a programming laboratory course aim to provide students with practical skills in software development and in the use of programming languages, often with a focus on specific paradigms such as the one oriented on classical molecular dynamics. In particular, the interactions between proteins and small molecules, such as drugs or environmental pollutants, are analyzed with the aim of predicting the biological effects of such compounds.
- Prerequisites
- Basic elements of logic. Elementary notions of a programming language. Linux environment and different OS
- Teaching methods
- Lectures and laboratory.
- Other information
- For information on support services for students with disabilities and/or DSA visit the page https://www.unipg.it/disabilita-e-dsa
- Learning verification modality
- Development of a project of your choice and oral presentation.
- Extended program
- After an introduction to the structure and functionality of the computer, the concept of algorithm will be illustrated, its fundamental components (data structures and control structures) and the main design methodologies. Then, the software tools for the implementation of an algorithm (operating systems, languages, compilers) will be discussed. Finally, the SW Ambertools will be developed and analyzed to build a system applied to classical molecular dynamics
- Obiettivi Agenda 2030 per lo sviluppo sostenibile
- 4