Theoretical analysis as well as issues of practical implementation of state of the art free energy methods.
Recognition of the concepts that underlie the different approaches devised for the determination of free energies
A wide variety of fundamental chemical quantities such as binding or equilibrium constants, solubilities, partition coefficients, and adsorption coefficients are related to the difference in free energy between particular (non)physical states of a system. A maze of computational techniques to calculate free energies is nowadays available that differ in efficiency and accuracy. However, most of them are rooted in a few basic ideas. In the lecture state of the art methods are discussed in light of these basic ideas.
Handouts will be provided
C. Chipot, A. Pohorille, Free Energy Calculations, Springer, Berlin-Heidelberg, 2007
Information zur Leistungskontrolle (gültig bis die Lerneinheit neu gelesen wird)