529-0485-00L  Calculating Free Energy Differences from Molecular Simulation: Theory and Practical Applications

SemesterHerbstsemester 2021
DozierendeN. Hansen
Periodizitätjährlich wiederkehrende Veranstaltung

KurzbeschreibungTheoretical analysis as well as issues of practical implementation of state of the art free energy methods.
LernzielRecognition of the concepts that underlie the different approaches devised for the determination of free energies
InhaltA 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.
SkriptHandouts will be provided
LiteraturC. Chipot, A. Pohorille, Free Energy Calculations, Springer, Berlin-Heidelberg, 2007