Universität Wien

270124 VO Computer Graphics and Molecular Modelling (2025W)

2.00 ECTS (1.00 SWS), SPL 27 - Chemie
Moodle
We 17.12. 13:00-14:00 Hörsaal 4 Chemie HP Währinger Straße 42

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Details

Language: German, English

Examination dates

Lecturers

Classes (iCal) - next class is marked with N

  • Wednesday 01.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 08.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 15.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 22.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 29.10. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 05.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 12.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 19.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 26.11. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 03.12. 13:00 - 14:00 Hörsaal 4 Chemie HP Währinger Straße 42
  • Wednesday 10.12. 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: written exam (digital).

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 28.10.2025 14:47