270274 UE Computer laboratory: Computersimulation of Biomolecules (2016S)
Continuous assessment of course work
Labels
Registration/Deregistration
Note: The time of your registration within the registration period has no effect on the allocation of places (no first come, first served).
- Registration is open from We 27.01.2016 11:30 to Mo 29.02.2016 07:00
- Deregistration possible until Mo 29.02.2016 07:00
Details
max. 15 participants
Language: German
Lecturers
Classes
Block findet von 23.5.-(ca.)8.6.2016 in den Raeumen des Inst. f. Computergestützte Biolog. Chemie, Waehringerstr. 17, EG statt, immer in Anschluss an die Uebungen (ca. 14:45-17:45)
Information
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
see www.charmmtutorial.org
Association in the course directory
CHE II-7, MMB W-3, SHELL-Ergänzungsfach-Chemie, SHELL-Schwerpunkt-Chemie.
Last modified: Sa 08.07.2023 00:22