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Molecular Modeling (DD-MM)10 ECTS (englische Bezeichnung: Molecular Modeling)
(Prüfungsordnungsmodul: Molecular Modeling)
Modulverantwortliche/r: Petra Imhof Lehrende:
Petra Imhof, Dirk Zahn, Harald Lanig, Frank Beierlein
Startsemester: |
WS 2021/2022 | Dauer: |
2 Semester | Turnus: |
halbjährlich (WS+SS) |
Präsenzzeit: |
90 Std. | Eigenstudium: |
210 Std. | Sprache: |
Englisch |
Lehrveranstaltungen:
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Modelling of Complex Systems (2V/1UE) (WS 2021/2022)
(Seminar, 3 SWS, Petra Imhof et al., Di, 9:15 - 11:45, Zoom-Meeting, H3 Egerlandstr.3)
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Advanced Biomolecular Simulations (2V/1UE) (SS 2022)
(Seminar, 3 SWS, Petra Imhof, Mo, 8:15 - 10:45, CCC 2.206, CCC 2.203)
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:
Bemerkung:
Module compatibility:
Organisatorisches:
Please note:
Verwendbarkeit des Moduls / Einpassung in den Musterstudienplan:
- Molecular Science (Master of Science): ab 1. Semester
(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 2022, 1. Wdh.: WS 2022/2023
- Termin: 24.03.2022, 10:00 Uhr, Ort: CCC Nägelsbachstrasse 25, R2.110
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