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529-0004-00L 4 Credits
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Computer Simulation in Chemistry, Physics and Biology

Informatikgestützte Chemie III

Lecturers & Examiners: Prof. em. Dr. Wilfred F. van Gunsteren, Prof. Dr. Philippe Henry Hünenberger
VVZ CR n/a

Last Updated: 2026-02-05 14:55:09

Abstract

Molecular models, Force fields, Spatial boundary conditions, Calculation of Coulomb forces, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systemsExercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation

Objective

Introduction to computer simulation of (bio)molecular systems, development of skills to carry out computer simulations of biomolecular systems

Content

Molecular models, Force fields, Spatial boundary conditions, Calculation of Coulomb forces, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation

Resources

Lecture Notes

available

Literature

see "Course Schedule"

General Information

Language
English
Frequency
Yearly recurring

Examination

Type
session examination
Mode
oral 30 minutes

Course Components

Type Title Time & Place Hours
lecture with exercise Informatikgestützte Chemie III
  • Tue 09:45-11:30 (HCI D 2)
  • Thu 11:45-12:30 (HCI D 2)
3 h weekly

Offered In