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11830-01 - Lecture: Computational Chemistry: Atomistic Simulations of Proteins and Macromolecules (VTV) (3 CP)
| Semester | fall semester 2008 |
| Course frequency | Every fall sem. |
| Lecturers | Markus Meuwly (m.meuwly@unibas.ch, Assessor) |
| Content | Historical overview Coordinate systems, rotations Intermolecular interactions, force fields Optimization techniques (non-gradient, gradient) and saddle points Harmonic analysis Classical dynamics Molecular dynamics (MD) simulations Monte Carlo (MC) simulations Analysis of data Application I: Protein-ligand binding Application II: Peptide and protein folding Advances topics |
| Learning objectives | Verstehen des Konzeptes eines Kraftfeldes Selbständiges Durchführen einer vollständigen Molekulardynamik-Simulation |
| Bibliography | Molecular Modeling, Andrew. R. Leach Computer Simulations of Liquids, Allen and Tildesley |
| Language of instruction | German |
| Use of digital media | No specific media used |
| Interval | Weekday | Time | Room |
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No dates available. Please contact the lecturer.
| Modules |
Computational Sciences II (Bachelor in Computational Sciences) Modul Computational Chemistry (Bachelor in Computational Sciences) Modul Computational Physics (Bachelor in Computational Sciences) (Pflicht) Module Specialisation (Master Chemistry) Module Specialisation: Chemistry (Master Nanosciences) |
| Assessment format | continuous assessment |
| Assessment details | Vortrag (5 Minuten) zu einer Simulationsaufgabe Mündliche Prüfung, 30 Minuten |
| Assessment registration/deregistration | Reg.: course registration; dereg.: teaching staff |
| Repeat examination | no repeat examination |
| Scale | 1-6 0,5 |
| Repeated registration | as often as necessary |
| Responsible faculty | Faculty of Science, studiendekanat-philnat@unibas.ch |
| Offered by | Departement Chemie |