Universität Wien FIND

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270038 UE Laboratory Course: Computer Graphics and Molecular Modelling (2021W)

4.00 ECTS (4.00 SWS), SPL 27 - Chemie
Continuous assessment of course work

Begleitender Besuch der VO 270073 Computergrafik kund Molekulare Modellierung dringendst empfohlen.


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


max. 10 participants
Language: German



Will be held digitally as a block, probably between end of November till mid-January. No fixed work hours. Details to follow


Aims, contents and method of the course

Introduction to molecular graphics programs using VMD. Comparison of NMR and X-Ray structure of a protein.
Quantifying structural differences (RMSD, Secondary Structure
Assignment, hydrogen bond networks...). Introduction to some
of the advanced functions of VMD. "Nice"
representations of protein structures and movie making. A first introduction
into molecular mechanics calculations (CHARMM). Thereby, a focal point
is the correct set up of the system (adding missing coordinates, protonation
state of side chains in the protein and of the ligand).

Study aids: are handed out during the course (mostly in English, some in German).

Assessment and permitted materials

Grading: Continuous evaluation of participation in the course, combined with the protocol to be handed in at the end of the course.

Minimum requirements and assessment criteria

Students know how to use molecular graphics programs to visualize information about a protein and to
explore differences in related structures. Basic concepts
of molecular mechanics calculations are used to complement structure based techniques.

Examination topics

Practical work at the computer

Reading list

Association in the course directory

TC-3, M205, M206, CHE II-6, CHE II-7

Last modified: Th 19.08.2021 10:48