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Poslední úprava: Bc. Kateřina Maternová (13.10.2015)
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Poslední úprava: Bc. Kateřina Maternová (13.10.2015)
Molecular Modelling _ An introductory Course + Homework Siegfried Schwarz, M.D., Professor Division of Experimental Pathophysiology & Immunology, Biocenter, Innsbruck Medical University, CCB, Innrain 80-
82, 6020 Innsbruck, Austria, siegfried.schwarz@i-med.ac.at
This lecture intends to give introductory information to a practical course in which attendees are instructed
how to use a particular molecular modelling software (RasMol) in order to display 3D structures (as
deposited in the PDB) of proteins, alone or in interaction with small or large ligands such as drugs or DNA or
other proteins. This course is based on a published textbook of the author: MOLECULES OF LIFE &
MUTATIONS (Karger, Basel 2002), in which structures of 150 „most important“ molecules are displayed.
This lectures is followed by a hands-on course in a PC room where attendees will receive a detailed step-bystep
description for performinig this part as well as as „homework“. A further hometask will be to elaborate
a certain, individually assigned molecule and disease and to prepare a short lecture and an outline in WORD
and POWER POINT, respectively.
One of the powers of molecular modelling resides in its informative value in displaying molecules, in total or
portions thereof, in different formats such as wireframe, protein backbone, atoms, overall surface etc. It is
possible to turn the molecule in all directions and to see in real time the various aspects of it. Thereby,
various structural characteristics can be recognized, domains of certain structure or charge or hydrophobicity
or shape or other properties, which can serve e.g. as ligand-binding domain, as DNA-binding domain or as
drug-metabolizing domain or as a domain for any other biological purpose. Most importantly, points of
mutation, as documented in the OMIM and other data bases, can be „mapped“ into such a model in order to
understand which function of the protein would thus be altered and whether this change in structure would be
recessive or dominant. Attendees will learn this using Arginine Vasopressine precursor mutations as an
informative excample. |