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529-0004-01L 6 Credits BSC , DR , MSC D-BSSE , D-INFK , D-MATL , D-CHAB , D-BIOL , D-MATH
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Classical Simulation of (Bio)Molecular Systems

Lecturers & Examiners: Prof. Dr. Philippe Henry Hünenberger, Prof. Dr. Sereina Riniker
VVZ CR n/a

Last Updated: 2026-06-01 11:30:39

Abstract

Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS).

Objective

Introduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations.

Content

Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS).

Resources

Lecture Notes

The powerpoint slides of the lectures will be made available weekly on the website in pdf format (on the day preceding each lecture).

Literature

See: www.csms.ethz.ch/education/CSBMS

Learning Materials (Links)

General Information

Language
English
Levels
BSC , DR , MSC
Frequency
Yearly recurring

Examination

Type
session examination
Mode
oral 30 minutes

Course Components

Type Title Time & Place Hours
lecture with exercise Classical Simulation of (Bio)Molecular Systems
2 hr lecture + 2 hr exercise session in the computer room Either on Tuesdays 7:30-9:30 a.m. or on Thursdays 7:30-9:30 a.m.
  • Tue 09:45-11:30 (HCI D 2)
4 h weekly

Offered In