Universität Wien
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270124 VO Computer Graphics and Molecular Modelling (2026W)

2.00 ECTS (1.00 SWS), SPL 27 - Chemie
We 07.10. 13:00-14:00 Hörsaal 4 Chemie HP Währinger Straße 42

Registration/Deregistration

Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).
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Details

Language: German, English

Lecturers

Classes (iCal) - next class is marked with N

  • Wednesday 14.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 21.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 28.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 04.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 11.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 18.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 25.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 02.12. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 09.12. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 16.12. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 13.01. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 20.01. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 27.01. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42

Information

Aims, contents and method of the course

1. Computer Graphics (of biomolecules (proteins)), background on protein structure and structure determination, methods of representations, coloring, etc., tools to compare structures, e.g., structural superpositioning.
2. From Geometry to Characterization / Quantification of
Interactions (knowledge based potentials, atomistic force fields, implicit solvation, scoring functions)
3. Using Quantitative Description of Interactions (docking and virtual screening, minimization, normal coordinates, Monte Carlo and molecular dynamics simulations)
4. Special Topics

Assessment and permitted materials

grading: "traditional" written exam.

Minimum requirements and assessment criteria

Positive grade on final exam (50% of maximum number of points)

Examination topics

Follow the link below for some example questions:

https://docs.google.com/document/d/1HRS5RtRaOkS1_uzyeWrULfKBzT5173KIcFxiHoGScsU

This document will be adapted/modified as the lecture progresses

Reading list

Required reading: https://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/introduction

A. Leach, Molecular Modelling

Association in the course directory

CH-CBS-01, BC-CHE II-7, Design

Last modified: Tu 01.09.2026 09:47