Sereina Riniker: Katalogdaten im Herbstsemester 2021

NameFrau Prof. Dr. Sereina Riniker
LehrgebietInformatikgestützte Chemie
Adresse
Inst. Mol. Phys. Wiss.
ETH Zürich, HCI G 225
Vladimir-Prelog-Weg 1-5/10
8093 Zürich
SWITZERLAND
Telefon+41 44 633 42 39
E-Mailsriniker@ethz.ch
URLhttp://www.riniker.ethz.ch
DepartementChemie und Angewandte Biowissenschaften
BeziehungAusserordentliche Professorin

NummerTitelECTSUmfangDozierende
529-0002-00LAlgorithmen und Programmentwicklung in C++ Information 6 KP3GS. Riniker, G. Landrum
KurzbeschreibungEinführung in Algorithmen (mit Fokus Chemie):
Algorithmendesign, Datenstrukturen, Such- und Sortieralgorithmen; Graphen, Numerische Algorithmen, Algorithmen in der Cheminformatik, Machine Learning und Bioinformatik
Computersprache: C++
LernzielEntwicklung von Programmierfähigkeiten- und Handwerk, die notwendig sind, um mit der Komplexität von Computeranwendungen in der Chemie umgehen zu können.
InhaltEinführung in Algorithmen (mit Fokus Chemie):
Algorithmendesign, Datenstrukturen, Such- und Sortieralgorithmen; Graphen, Numerische Algorithmen, Algorithmen in der Cheminformatik, Machine Learning und Bioinformatik
Computersprache: C++
SkriptSkript (in Englisch) wird zur Verfügung gestellt
LiteraturT.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)
Voraussetzungen / BesonderesDa die Übungen am Computer wesentlich andere Fähigkeiten vermitteln und prüfen als die Vorlesung und mündliche Prüfung, werden die Ergebnisse der absolvierten Übungen bei der Beurteilung des Prüfungsergebnisses einfliessen.
529-0004-01LClassical Simulation of (Bio)Molecular Systems Information 6 KP4GP. H. Hünenberger, J. Dolenc, S. Riniker
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).
SkriptThe powerpoint slides of the lectures will be made available weekly on the website in pdf format (on the day preceding each 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
529-0460-00LComputer Simulation0 KP1SP. H. Hünenberger, S. Riniker
Kurzbeschreibung
Lernziel
Voraussetzungen / BesonderesGroup meeting
529-0499-00LPhysical Chemistry1 KP1KM. Reiher, A. Barnes, G. Jeschke, B. H. Meier, F. Merkt, J. Richardson, R. Riek, S. Riniker, T. Schmidt, R. Signorell, H. J. Wörner
KurzbeschreibungInstitute-Seminar covering current research Topics in Physical Chemistry
Lernziel
535-0022-00LComputer-Assisted Drug Design Information 1 KP1VS. Riniker, G. Landrum
KurzbeschreibungThe lecture series provides an introduction to computer applications in medicinal chemistry. The topics cover molecular representations and similarity, ligand-based virtual screening, and structure-based virtual screening. All theoretical concepts and algorithms presented are illustrated by practical applications and case studies
LernzielThe students will learn how molecules can be represented in computers and how molecular similarity is calculated. They will learn the concepts of ligand-based and structure-based virtual screening to identify potential drug candidates, and understand possibilities and limitations of computer-assisted drug design in pharmaceutical chemistry. As a result, they are prepared for professional assessment of computer-assisted drug design studies in medicinal chemistry projects.
InhaltThe topics include molecular representations and similarity, ligand-based virtual screening (similarity search, QSAR, etc.), and structure-based virtual screening (docking, physics-based models).
SkriptScript will be available.
LiteraturRecommended textbooks:
1) G. Schneider, K.-H. Baringhaus (2008) "Molecular Design - Concepts and Applications", Wiley-VCH: Weinheim, New York.
2) H.-D. Höltje, W. Sippl, D. Rognan, G. Folkers (2008) "Molecular Modeling: Basic Principles and Applications", Wiley-VCH: Weinheim, New York.
3) G. Klebe (2009) "Wirkstoffdesign", Spektrum Akademischer Verlag: Heidelberg.