Niels Hansen: Catalogue data in Autumn Semester 2021

Name PD Dr. Niels Hansen
FieldPhysical Chemistry
Universität Stuttgart
Pfaffenwaldring 9
Inst. f. Techn. Thermodynamik
70569 Stuttgart
DepartmentChemistry and Applied Biosciences

529-0485-00LCalculating Free Energy Differences from Molecular Simulation: Theory and Practical Applications1 credit1VN. Hansen
AbstractTheoretical analysis as well as issues of practical implementation of state of the art free energy methods.
ObjectiveRecognition of the concepts that underlie the different approaches devised for the determination of free energies
ContentA 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.
Lecture notesHandouts will be provided
LiteratureC. Chipot, A. Pohorille, Free Energy Calculations, Springer, Berlin-Heidelberg, 2007