Molecular Modelling

Computational methods based on molecular quantum mechanics, statistical mechanics and informatics are introduced with the focus on molecular systems. The methodologies include Hartree-Fock and density-functional theory, force fields, molecular dynamics and Monte Carlo simulations, energy minimisations and conformational analysis, solvation models and free energy calculations, periodic systems, and chemoinformatics.

After the course, the student is expected to be able to:

• Explain on a general level the various computational methods presented in the course
• Suggest a suitable computational method for a given problem

Skills:

• Carry out simple model calculations

Lectures and mandatory exercises.

Expected work load in the course is 200-225 hours.