Universität Wien

270274 UE Computer laboratory: Computersimulation of Biomolecules (2010S)

3.00 ECTS (3.00 SWS), SPL 27 - Chemie
Continuous assessment of course work

Blocklehrveranstaltung. Termin wird bei der Vorbesprechung am 2.3.2010, 17:15 Seminarraum des Instituts fuer Computergestuetzte Biologische Chemie, Waehringerstr. 17, Erdgeschoss, 1090 Wien, festgelegt.

Details

Language: German

Lecturers

Classes

Currently no class schedule is known.

Information

Aims, contents and method of the course

Preparing PDB files for use with CHARMM; manipulating protein and peptide structures with CHARMM; energy calculation and minimization; introduction to molecular dynamics; analysis of trajectories - comparison to experimentally accessible properties; methodological exercises; overview of the present "state of the art" (PME, NPT-simulations, ...); setting up of a solvated system. Practical applications: Analyzing a pre-calculated trajectory of a solvated protein; illustrating free energy simulations by a gas phase example; use of (NOE) restraints in MD simulations; structure refinement using restraints; calculating NMR data from a trajectory. See also http://www.mdy.univie.ac.at/lehre/nmr_sim.html

Assessment and permitted materials

Continuous evaluation of students' participation

Minimum requirements and assessment criteria

Introduction to biomolecular simulation using the program CHARMM

Examination topics

Practical exercises using CHARMM

Reading list


Association in the course directory

CHE II-7, MMB W-3

Last modified: Fr 31.08.2018 08:55