85305 - Multiscale Modeling

Learning outcomes

The successful student is provided with theoretical fundaments and computational tools to address problems that exhibit critical features at multiple scales of time or space. At the end of the hands-on lab students are able to apply computer simulation to solve simple modeling and molecular dynamics problems.

Course contents

• Introduction to computational models and simulation
• Fundamentals of computational quantum mechanics: Hartree-Fock theory, semiempirical methods, and Density Functional Theory
• Molecular statics: the concept of potential energy surface and minimization algorithms
• Molecular mechanics and empirical force field methods
• Fundamentals of statistical mechanics
• Molecular dynamics
• Coarse-grained methods
• Fundamentals of continuum theories applied to biomolecular systems: implicit solvent models and Brownian dynamics
• Multiscale modeling approaches spanning spatial scales
• Multiscale modeling approaches spanning time scales

Readings/Bibliography

Reading material provided by the teacher during the lectures.

A. R. Leach, Molecular Modelling: Principles and Applications, Person Education Limited, 2nd edition, 2001.

Teaching methods

Frontal lectures and training exercises on the computer with the support of tutors.

Assessment methods

• the achievement of tasks assigned during the hands-on lab
• the oral discussion of a research paper retrieved from the literature covering aspects of multiscale modeling for biological systems
  

Teaching tools

Electronic slides, scientific papers, and other teaching materials available through the platform Insegnamenti online: Supporto online alla didattica.

Office hours

See the website of Matteo Masetti