Universität Wien

270124 VO Computer Graphics and Molecular Modelling (2023W)

2.00 ECTS (1.00 SWS), SPL 27 - Chemie
Moodle

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Details

Language: German, English

Examination dates

Lecturers

Classes (iCal) - next class is marked with N

Exams will be held digitially, planned dates around (+- 2 days) Jan 15, 2024, Feb 15, 2024, June 15, 2024, and Sep 15, 2024

  • Wednesday 04.10. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 11.10. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 18.10. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 25.10. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 08.11. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 15.11. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 22.11. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 29.11. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 06.12. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP
  • Wednesday 13.12. 13:30 - 14:30 Kleiner Hörsaal 3 Chemie Boltzmanngasse 1 HP

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, TC-3, BC-CHE II-7, CHE II-7, Design

Last modified: Th 14.03.2024 09:26