Molecular Modeling (DD-MM)10 ECTS
(englische Bezeichnung: Molecular Modeling)
(Prüfungsordnungsmodul: Molecular Modeling)

Lectures:

• All lectures and courses are online till further notice!

  • Modelling of Complex Systems (2V/1UE) (WS 2020/2021)
    (Seminar, 3 SWS, Petra Imhof et al., Tue, 9:15 - 11:45, Zoom-Meeting)
  • Advanced Biomolecular Simulations (2V/1UE) (SS 2021)
    (Seminar, 3 SWS, Petra Imhof, Mon, 8:15 - 10:45, 0.113-12)

Inhalt:

WS:

• Rationalizing Complex Systems from Statistics: Probability distributi-ons, Concepts of Information and Entropy;

• Thermodynamics of Monte-Carlo simulation and state-of-the art ana-lyses of transition pathways;

• Molecular dynamics simulations of complex systems: data evaluation and reduction to key information.

SS:

• Model building and setup of first-guess configurations;

• Enhanced sampling techniques to tackle manifolds of configurations and to find reaction paths;

• Machine-learning and prediction of real-world properties from molecular data.

Lernziele und Kompetenzen:

Students

• master the basics of molecular modelling,

• are able to select and apply from a wide range of different simulation techniques the one that is relevant and suitable for different problems,

• can analyse, evaluate and present data and results,

• monitor and control their own progress.

Literatur:

• B. Smit, D. Frenkel: Understanding Molecular Simulation: From Algo-rithms to Applications
  

• A. Leach: Molecular Modelling: Principles and Applications
  

Bemerkung:

Module compatibility:

• Lecture module Molecular Modeling within the core module „Drug Discovery“ in M. Sc. Molecular LIFE Science

Organisatorisches:

Please note:

• Molecular Modeling will be taught online till further notice!

• Students have to register for the module (check registration periods)!

• Registration/further information via StudOn!

Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:

1. Molecular Science (Master of Science)
   (Po-Vers. 2020w | NatFak | Molecular Science (Master of Science) | MolSc Module LIFE | Studienrichtung Drug Discovery | Molecular Modeling)

Studien-/Prüfungsleistungen:

Molecular Modeling (Prüfungsnummer: 30671)

Prüfungsleistung, Klausur, Dauer (in Minuten): 90, benotet, 10 ECTS

Anteil an der Berechnung der Modulnote: 100.0 %

weitere Erläuterungen:
W90(PL): Written examination (90 minutes) or alternative examination according to FAU Corona Statutes!

Prüfungssprache: Englisch

Erstablegung: SS 2021, 1. Wdh.: WS 2021/2022

1. Prüfer:

Petra Imhof

Termin: 02.09.2021, 10:30 Uhr, Ort: C1 Chemikum
Termin: 24.03.2022, 10:00 Uhr, Ort: CCC Nägelsbachstrasse 25, R2.110