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270274 UE Computer laboratory: Computersimulation of Biopolymeres (2018S)

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

9.4. - 25.4.2018; 14:45 - 17:45 Währingerstaße 17 EG


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



9.4. - 25.4.2018; 14:45 - 17:45 Währingerstaße 17 EG


Aims, contents and method of the course

From pdb file to CHARMM input; Manipulating structures and other aspects of the system with CHARMM. Computing energies, minimization. Introduction to molecular dynamics; analysis of trajectories -- comparison to experimental quantities; Overview of the "state of the art" (PME, NPT-simulations, GPU acceleration, ..); Setting up of a solvated systems; Final project (Setting up, carrying out and analysis of the simulation of a protein in water)

Assessment and permitted materials

Continuous evaluation of students' participation. Protocol describing final project

Minimum requirements and assessment criteria

Introduction to biomolecular simulation using the program CHARMM

Examination topics

Practical exercises using CHARMM

Reading list

siehe www.charmmtutorial.org

Association in the course directory

CHE II-7, MMB W-3, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie

Last modified: Fr 31.08.2018 08:43