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

Lehrveranstaltungen:

• All lectures and courses are online in winter term 2020/2021!

  • Advanced Biomolecular Simulations (2V/1UE) (SS 2022)
    (Seminar, 3 SWS, Petra Imhof, Mo, 8:15 - 10:45, CCC 2.206, CCC 2.203)
  • Modelling of Complex Systems (2V/1UE) (WS 2022/2023)
    (Seminar, 3 SWS, Petra Imhof et al., Di, 9:15 - 11:45, Zoom-Meeting, H3 Egerlandstr.3)

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:

Please note: The core module "Drug Discovery" has to be taken as a whole!

Organisatorisches:

Please note:

• Molecular Modeling will be taught online!

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

• Registration/further information via StudOn!

Weitere Informationen:

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: WS 2022/2023, 1. Wdh.: SS 2023

1. Prüfer:

Petra Imhof