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529-0004-01L  Classical Simulation of (Bio)Molecular Systems

SemesterHerbstsemester 2019
DozierendeP. H. Hünenberger
Periodizitätjährlich wiederkehrende Veranstaltung
LehrspracheEnglisch
KommentarIMPORTANT NOTICE for Chemistry and Chemical and Bioengineering students: There are two different version of this course for the two regulations (2005/2018), please make sure to register for the correct version according to the regulations you are enrolled in. Please do not register for this course if you are enrolled in regulations 2005.


KurzbeschreibungMolecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS).
LernzielIntroduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations.
InhaltMolecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS).
SkriptScript booklet (copies of powerpoint slides) distributed at the first or second lecture.
LiteraturSee: www.csms.ethz.ch/education/CSBMS
Voraussetzungen / BesonderesSince the exercises on the computer do convey and test essentially different skills than those being conveyed during the lectures and tested at the oral exam, the results of the exercises are taken into account when evaluating the results of the exam (learning component, possible bonus of up to 0.25 points on the exam mark).

For more information about the lecture: www.csms.ethz.ch/education/CSBMS