Past Events

QM/MM modelling of biomolecular systems with ChemShell
Thursday 28 November 2013

CCPBioSim are holding a training day on combined quantum mechanical/molecular mechanical (QM/MM) modelling of biomolecular systems at Daresbury Laboratory.

In the morning session we will discuss the principles of QM/MM modelling and introduce the ChemShell software package. ChemShell is a scriptable computational chemistry environment which provides a flexible way to link QM and MM codes together to perform QM/MM calculations. There will then be an opportunity to learn the basics of ChemShell in the first practical. In the second lecture we will describe in more depth how QM/MM biomolecular calculations are set up and performed, using a cytochrome P450 system as a case study. The second practical will explore the modelling of enzymatic reactions with ChemShell on the STFC HPC systems.

The workshop is aimed at chemists with some experience of computational chemistry modelling at either the ab initio or atomistic level. No knowledge of QM/MM calculations is assumed.

Workshop Material

The workshop material can be found here


10.30 - 11.00: Arrival/coffee
11.00 - 12.00: Lecture 1: Introduction to ChemShell
12.00 - 13.00: Hands-on tutorial session 1
13.00 - 14.00: Lunch
14.00 - 15.00: Lecture 2: Biomolecular modelling with ChemShell
15.00 - 15.15: Coffee break
15:15 - 17.00: Hands-on tutorial session 2



To register, visit the workshop registration page. You will need to register with the Event Booking site first.

Registration is free of charge and includes a buffet lunch and refreshments during the day.

Workstations will be provided for the hands-on tutorial session (you do not need to bring a laptop).

Registration closes on Thursday 14th November.


Thomas Keal (STFC Daresbury Laboratory)
Richard Lonsdale (University of Bristol)
Adrian Mulholland (University of Bristol)