qm/mm calculations

review

This workshop, on the topic QM/MM Calculations, was held in the Chemistry Department at the University of Bristol on 29th March 2007. The course was run by Adrian Mulholland, Christopher Woods and Marc van der Kamp (University of Bristol).

This workshop was aimed at students and researchers new to QM/MM simulation techniques. The workshop consisted of short introductory lectures followed by hands-on practical sessions where participants learned how to apply combined quantum mechanics/molecular mechanics (QM/MM) methods to model a chemical reaction in an enzyme, calculating energy profiles for the reaction, and analysing important interactions at the active site. The results were used to examine transition state stabilization in the enzyme.

downloads

Documentation from the course is available for download. To download the examples and instructions for carrying out the practical sessions, click here (the introductory presentation and practical worksheet can be found in the chorismate folder of the tar file). For the introduction to QM/MM techniques presentation, click here.

To be able to follow the course notes, you will need access to the following software packages: VMD and CHARMM.

showcase talk

The day was rounded off with a 'showcase' talk by Adrian Mulholland which highlighted the benefits of using QM/MM methods in research. To download this presentation click here.