MISSION AND GOALS

Molecular simulation is a family of powerful computational methods which are widely used in materials science and engineering, biophysics, chemistry, chemical engineering, drug design and many other areas. The aim of the course is to provide a critical understanding of these methods and a practical introduction to their use.

SUBJECT AND PROGRAMME OF THE COURSE

Methods: Introduction to quantum chemical (QC) methods for molecules; QC simulation of the spectroscopic response of molecular systems; QC methods for the study of chemical kinetics; atomistic force fields; Molecular Dynamics simulations; Monte Carlo methods; Coarse-grained modelling of synthetic and biological systems; Hybrid quantum/classical simulations.

Specific applications will be illustrated during the lectures and seminars. For example: surface science and catalysis, protein adsorption and biomechanics, biochemical reactions, polymers and soft materials, etc.

TEACHING ORGANIZATION

Theoretical lectures, seminars on specific applications and computer practicals to illustrate the use of codes.

TEACHING MATERIAL

Lecture slides in English, open-source programs for calculations and visualization. An essential bibliography will be provided, including scientific articles and textbooks/ebooks available from Politecnico's libraries.

The final exam consists of an oral discussion on selected scientific papers, containing representative applications of the methods and techniques discussed during the lectures and tutorials.

Day 1: introduction to quantum chemical methods (lecture), introduction to statistical mechanics (lecture), introduction to Linux and visualization software (practical), seminar 1.

Day 2: electron correlation and density functional theory (lecture), atomistic force fields (lecture), quantum chemical calculations (practical), seminar 2.

Day 3: computational spectroscopy (lecture), molecular dynamics method (lecture), introduction to MD simulations (practical), seminar 3.

Day 4: computational chemical kinetics (lecture), hybrid quantum/classical methods (lecture), analysis of MD simulations (practical), seminar 4.

Day 5: coarse-grained simulations (lecture), journal club (reading and discussion of research papers).