Introduction to Molecular Dynamics (MD) simulations of biological systems

Batuhan Kav (MPIKG)

Biological processes, from electron transfer on proteins to cell division, span a broad range of time- and length scales. Rapid processes occurring at short length scales are where molecular level interactions take place. Unfortunately, these processes are not always readily accessible through experiments. Computer simulations, on the other hand, act as a linker between the microscopic and macroscopic world; they can help us to understand the microscopic properties of the system and relate them to the macroscopic observables. This one-week intensive workshop aims to provide an introduction to the molecular dynamics (MD) simulations. No prior knowledge is required as necessary theoretical and technical background will be provided. Two systems, one with a solvated protein and one with a full-hydrated lipid bilayer will be constructed, simulated, and then analyzed. By the end of the workshop the students should be able to grasp how MD simulations work, perform basic simulation and analysis of the biological systems, and proceed to more advanced simulation techniques.


Info meeting Monday April 9 at 11 am in the Theory seminar room. Please contact the lecturer if you want to take this course.