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Computational Chemistry 2 (WS 2004/2005)


Teacher: Iris Antes

Tutor: TBA

Language: English

Time and location:

Course: Wednesday, 9-11h, Building 45, Room HS 001.
Starting Wednesday, Oct 20, 2004.
Last lecture Wednesday, February 16, 2005.
Tutorials: The lecture will be complemented by a Blockpraktikum.
Office hours:
Iris Antes : Wednesday, 11-12h, Building 46 (MPII), Room 519.


The course is targeted towards bioinformatics students, who have succesfully completed 'Computational Chemistry 1' given by Prof. Helms and Dr. Hutter.

Requirements for the course certificate:



The course provides a detailed discussion of theoretical approaches and algorithms used in classical modeling and simulation. Emphasis will be placed on the algorithmic implementation of the theoretical concepts. The topics covered include design for molecular force fields, calculation of binding affinities, exploration of free energy landscapes, optimization and molecular dynamics techniques, and monte carlo methods.

Course Material:


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