QM/MM modelling of biomolecular systems with ChemShell

Event Date/s: Tuesday 09 May 2017 10:00 - 17:00



CCPBioSim are holding a training day on combined quantum mechanical/molecular mechanical (QM/MM) modelling of biomolecular systems at STFC's Hartree Centre, 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 Hartree Centre systems. In the final lecture we will showcase recent ChemShell developments.


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.



STFC Daresbury Laboratory near Warrington, Cheshire. For directions please see the workshop registration page.



To register, please visit the workshop registration page.


Registration Deadline: Tuesday 25 April.


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



10.00 - 10.30: Arrival/coffee
10.30 - 11.15: Lecture 1: Introduction to ChemShell
11.15 - 12.30: Hands-on tutorial session 1
12.30 - 13.30: Lunch
13.30 - 14.15: Lecture 2: Biomolecular modelling with ChemShell
14.15 - 15.15: Hands-on tutorial session 2
15.15 - 15.30: Coffee break
15:30 - 16.00: Lecture 3: Recent ChemShell developments
16.00 - 17.00: Hands-on tutorial session 2 (cont.)


Workstations will be provided for the tutorial session (no laptops required).

A buffet lunch and refreshments will be provided.



No accommodation is provided for this event. If you require accommodation please make your own arrangements.

A list of local hotels is available on the workshop registration page.



Thomas Keal (STFC Daresbury Laboratory)
Richard Lonsdale (AstraZeneca)
You Lu (STFC Daresbury Laboratory)


For further information or queries, please This email address is being protected from spambots. You need JavaScript enabled to view it..