This combined lecture and hands-on computer tutorial (University Module B.Phy.5649.Mp: Biomolekulare Physik und Simulationen) offers the possibility to deepen the knowledge about theory and computer simulations of biomolecular systems, particularly proteins, and can be understood as continuation of the lecture “Theoretical and Computational Biophysics” (usually taking place in the previous winter term).
Whereas the winter term lecture “Theoretical and Computational Biophysics” emphasized the principles of running and analyzing simple atomistic force field-based simulations, this advanced course will broaden our view and introduce concepts and methods particularly required to understand biomolecular function, namely thermodynamic quantities such as free energies and affinities. Further, inclusion of quantum mechanical simulation techniques will allow to also simulate chemical reactions, e.g., in enzymes.
The following topics will be introduced and further discussed: Quantum mechanical methods, Hartree-Fock and Density Functional Theory, Rate Theory, Non-equilibrium thermodynamics, Charge transfer and photosynthesis, Free energy calculations.
Lecture "Theoretical and Computational Biophysics" is recommended but not prerequisite. Material for this course is availabe for download HERE
Time and Place
The course will alternate between two rooms in the Physics Faculty: Lectures take place in a lecture hall and the hands-on computer tutorial takes place in a seminar room, Friedrich-Hund-Platz 1, 37077 Göttingen. Lecturer are Bert de Groot, Helmut Grubmüller and Jochen Hub.
To conduct the hands-on computer tutorial, you need access to the CIP-Pool computers at the Physics Faculty. If you do not possess such an account yet, please contact the local CIP-Pool Administrator office in room C.00.101 or write an Email to: firstname.lastname@example.org You need to complete an application form, get the docent's signature and hand it over to the CIP-Pool Admin-office in advance.