Sereina Riniker: Catalogue data in Autumn Semester 2020

Name Prof. Dr. Sereina Riniker
FieldComputational Chemistry
Address
Inst. Mol. Phys. Wiss.
ETH Zürich, HCI G 225
Vladimir-Prelog-Weg 1-5/10
8093 Zürich
SWITZERLAND
Telephone+41 44 633 42 39
E-mailsriniker@ethz.ch
URLhttp://www.riniker.ethz.ch
DepartmentChemistry and Applied Biosciences
RelationshipAssociate Professor

NumberTitleECTSHoursLecturers
529-0002-00LAlgorithms and Programming in C++ Information 6 credits3GS. Riniker
AbstractIntroduction to algorithms (special focus on chemistry):
Design of algorithms, data structures, search and sort algorithms, graphs, numerical algorithms, algorithms in cheminformatics, machine learning and bioinformatics
Computer language: C++
ObjectiveDevelopment of programming skills and craftsmanship in order to be able to deal with the complexity of computer applications in chemistry.
ContentIntroduction to algorithms (special focus on chemistry):
Design of algorithms, data structures, search and sort algorithms, graphs, numerical algorithms, algorithms in cheminformatics, machine learning and cheminformatics
Computer language: C++
Lecture notesScript (in English) will be available
LiteratureT.H. Cormen, C. E. Leiserson, R. L. Rivest, C. Stein, "Introduction to Algorithms", MIT Press (2009)

C++ programming:
S. Oualline, "Practical C++ Programming", O'Reilly (2003)
Prerequisites / NoticeSince the exercises on the computer do convey and test essentially different skills as 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.
529-0004-01LClassical Simulation of (Bio)Molecular Systems Information 6 credits4GP. H. Hünenberger, S. Riniker
AbstractMolecular 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).
ObjectiveIntroduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations.
ContentMolecular 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).
Lecture notesScript booklet (copies of powerpoint slides) distributed at the first or second lecture.
LiteratureSee: www.csms.ethz.ch/education/CSBMS
Prerequisites / NoticeSince 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
529-0460-00LComputer Simulation0 credits1SP. H. Hünenberger, S. Riniker
AbstractGroup meeting
ObjectiveGroup meeting
Prerequisites / NoticeGroup meeting
529-0491-00LSeminar in Computational Chemistry C40 credits2SM. Reiher, P. H. Hünenberger, J. Richardson, S. Riniker
AbstractResearch seminar with invited lecturers
ObjectiveResearch seminar with invited lecturers
529-0499-00LPhysical Chemistry1 credit1KF. Merkt, A. Barnes, G. Jeschke, B. H. Meier, M. Reiher, J. Richardson, R. Riek, S. Riniker, T. Schmidt, R. Signorell, H. J. Wörner
AbstractInstitute-Seminar covering current research Topics in Physical Chemistry
ObjectiveDiscussing current developments in Physical Chemistry