Current Aspects of Theoretical Chemistry and Theoretical Physics
This course for M. Sc. students (3rd semester) will be taught by lecturers of the "Center for Multiscale Theory and Computation" (CMTC). Additional contributions to this course by other lecturers are possible. Interested PhD students are cordially invited to participate.
Kick-off meeting for the winter term 2019/20: Tuesday, October 08, 4:00 pm in seminar room 4.23 (OC).
During the kick-off meeting the dates and actual topics will be presented/determined. We will try to find appointments that fit for every participant.
Theory of Spectroscopy and Molecular Properties
[1 SWS; Prof. Dr. Johannes Neugebauer/Dr. Christian Mück-Lichtenfeld -- OC-Institut, FB Chemie & Pharmazie]
- Static (frequency-independent) molecular properties:
- as expectation values
- from perturbation theory
- as energy derivatives (coupled-perturbed Hartree--Fock/Kohn--Sham)
- Dynamic (frequency-dependent) properties:
- radiation-molecule interactions
- time-dependent density functional theory (TDDFT)
- properties from TDDFT: Polarizabilities, transition moments, UV/Vis spectra
- Perturbation Theory of Intermolecular Forces
- Conceptual DFT: Chemical properties derived from the electron density
Kontinuumsmodellierung: Grundlagen und Anwendungen
[1 SWS; Prof. Dr. Andreas Heuer -- OC-Institut, FB Chemie & Pharmazie]
Advanced computational approaches to biomolecular structure and dynamics
[1 SWS; PD Dr. Vlad Cojocaru -- MPI for Molecular Biomedicine]
- Introduction to molecular dynamics
- Introduction to enhanced sampling methods and free energy calculations
- Introduction to biomolecular structure and dynamics
- Introduction to biomolecular recognition
- Applications of molecular simulations for biologically-relevant problems
- Practical course on setting up and running simulations of biomolecular systems
Artificial Intelligence for Chemistry
[1 SWS; PD Dr. Mark Waller]
- Graph-based approaches for drug discovery.
- Deep neural networks for medicinal chemistry.
- Generative models in ligand based drug design.
- Virtual high-throughput screening of chemical space.
- Bio-macromolecular refinement (X-ray and Cryo-EM).
- Structure-based drug design.
In addition to the lectures students are encouraged to attend CMTC talks (see Events section)