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270275 VO Computer Simulation of Biopolymeres (2021S)

3.00 ECTS (2.00 SWS), SPL 27 - Chemie

Registration/Deregistration

Details

Language: German

Lecturers

Classes

Digital
March through May, every Wednesday 14:15-15:45
First lecture March 3 (Moodle course will be made available shortly)


Information

Aims, contents and method of the course

Introduction in molecular dynamics (MD) simulations of biopolymers

1) Some physics background (class. mechanics, stat. thermodynamics)

2) Important methods and algorithms, such as the Verlet family of integrators, force field terms, efficient calculation of nonbonded interactions, SHAKE, thermostats, barostats, particle-mesh Ewald method etc.
3) Methods building upon MD, e.g., calculation of free energy differnces
4) Practical setup of simulations, from PDB file to simulation system

Assessment and permitted materials

Digital written exam with questions for download (open book, but a fixed time window)

Minimum requirements and assessment criteria

50% of the possible exam points

Examination topics

see aims and topic of course

The exam questions will probe your knowledge of the methods used in MD simulations. The will also be concerned with the setup of meaningful simulations systems which represent reality as much as possible.

Reading list

Additional background reading:

1) Background on methodology

https://scc.acad.bg/ncsa/articles/library/Library2016_Supercomputers-at-Work/Molecular_Dynamics/Elements-of-Molecular-Dynamics-Smith%20.pdf

(To the best of my knowledge the above PDF is in the public domain; I can make a local copy available)

2) Setting up meaningful simulation systems:
http://charmm-gui.org/?doc=demo

Association in the course directory

TC-3, CHE II-7, MMBW-3, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie

Last modified: Mo 22.02.2021 15:29