Course content

Computional methods based on molecular quantum mechanics, statistical mechanics and informatics are introduced with the focus on molecular systems. The methodologies inlude Hartree-Fock and density-functional theory, force fields, molecular dynamics and Monte Carlo simulations, energy minimizations and conformational analysis, solvation models and free energy calculations, periodic systems, and chemoinformatics. An individual project will be assigned according to the interests of the student.

Learning outcome

The course is supposed to give an introduction to computional methods in molecular quantum mechanics, molecular mechanics and statistical mechanics applied on molecular systems.

Learning methods and activities

Lectures, exercises and project work. Written and oral presentaion of the project. Oral presentation of the exercises. Mandatory midterm report. English teaching by request.

Compulsory assignments

• Midterm report

Recommended previous knowledge

Basic knowledge in quantum mechanics, statistical mechanics and informatics.

Course materials

A. R. Leach: Molecular modelling: Principles and applications, 2nd ed, Prentice Hall, Harlow, 2001.

Credit reductions