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529-0485-00L 1 Credits DR D-CHAB
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Calculating Free Energy Differences from Molecular Simulation: Theory and Practical Applications

Lecturers & Examiners: PD Dr. Niels Hansen
VVZ CR n/a

Last Updated: 2026-02-05 16:14:55

Abstract

Theoretical analysis as well as issues of practical implementation of state of the art free energy methods.

Objective

Recognition of the concepts that underlie the different approaches devised for the determination of free energies

Content

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.

Resources

Lecture Notes

Handouts will be provided

Literature

C. Chipot, A. Pohorille, Free Energy Calculations, Springer, Berlin-Heidelberg, 2007

General Information

Language
English
Levels
DR
Frequency
Yearly recurring

Examination

Type
ungraded semester performance

Course Components

Type Title Time & Place Hours
lecture Calculating Free Energy Differences from Molecular Simulation: Theory and Practical Applications
This is a block course and will be held from 08.01.2024-12.01.2024.
  • 08.01. - 12.01 Date 08:45-11:30 (HCI F 8)
15 h semesterly

Offered In