Sereina Riniker: Katalogdaten im Herbstsemester 2022

Name	Frau Prof. Dr. Sereina Riniker
Lehrgebiet	Informatikgestützte 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-Mail	sriniker@ethz.ch
URL	http://www.riniker.ethz.ch
Departement	Chemie und Angewandte Biowissenschaften
Beziehung	Ausserordentliche Professorin

Nummer	Titel	ECTS	Umfang	Dozierende
529-0002-00L	Algorithmen und Programmieren für die Chemie	6 KP	3G	S. Riniker, G. Landrum
Kurzbeschreibung	Einführung in Algorithmen (mit Fokus Chemie): Algorithmendesign, Datenstrukturen, Such- und Sortieralgorithmen; Graphen, Numerische Algorithmen, Algorithmen in der Cheminformatik, Machine Learning und Bioinformatik Computersprache: C++
Lernziel	Entwicklung von Programmierfähigkeiten- und Handwerk, die notwendig sind, um mit der Komplexität von Computeranwendungen in der Chemie umgehen zu können.
Inhalt	Einführung in Algorithmen (mit Fokus Chemie): Algorithmendesign, Datenstrukturen, Such- und Sortieralgorithmen; Graphen, Numerische Algorithmen, Algorithmen in der Cheminformatik, Machine Learning und Bioinformatik Computersprache: C++
Skript	Skript (in Englisch) wird zur Verfügung gestellt
Literatur	T.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 / Besonderes	Da 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.
529-0004-01L	Classical Simulation of (Bio)Molecular Systems	6 KP	4G	P. H. Hünenberger, J. Dolenc, S. Riniker
Kurzbeschreibung	Molecular 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).
Lernziel	Introduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations.
Inhalt	Molecular 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).
Skript	The powerpoint slides of the lectures will be made available weekly on the website in pdf format (on the day preceding each lecture).
Literatur	See: www.csms.ethz.ch/education/CSBMS
Voraussetzungen / Besonderes	Since 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
529-0460-00L	Computer Simulation	0 KP	1S	P. H. Hünenberger, S. Riniker
Kurzbeschreibung
Lernziel
Voraussetzungen / Besonderes	Group meeting
529-0499-00L	Physical Chemistry	0 KP	1K	M. Reiher, A. Barnes, G. Jeschke, B. H. Meier, F. Merkt, J. Richardson, R. Riek, S. Riniker, T. Schmidt, R. Signorell, H. J. Wörner
Kurzbeschreibung	Institute-Seminar covering current research Topics in Physical Chemistry
Lernziel
535-0022-00L	Computer-Assisted Drug Design	1 KP	1V	S. Riniker, G. Landrum
Kurzbeschreibung	The 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
Lernziel	The 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.
Inhalt	The topics include molecular representations and similarity, ligand-based virtual screening (similarity search, QSAR, etc.) and structure-based virtual screening (docking, physics-based models).
Skript	Script will be available.
Literatur	Recommended 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.