Past Events

CCPBioSim Training Week - Day 5: QM/MM enzyme reaction modelling
Friday 10 June 2016


2.11 Merchant Venturers Building, Department of Electrical and Electronic Engineering, Woodland Road, Bristol BS8 1UB.

Travel directions are at

Please note: Research talks will take place in Lecture Theatre 3 in the School of Chemistry, Cantocks Close, BS8 1TS.



There is no fee for registering for this workshop. However, participants are responsible for arranging and the costs of their own travel and accommodation. We have provided a list of recommended places to stay below, should you need overnight accommodation. To register for this workshop day only please follow this link. Delegates wishing to attend multiple workshop days during this training week must register for those days separately. 

Please note: that is this is the first time that you have used the STFC event registration system then you will need to create an account before you can register for any of the courses.



10.00 - 4.00pm    Tutorial workshop on QM/MM enzyme reaction modelling

Instructor: Dr Marc van der Kamp

4.00pm - 5.00pm       Research talk

Prof Adrian Mulholland - "Combined Quantum Mechanics / Molecular Mechanics Modelling in Biomolecules"

Aimed at: PhD students or Postdocs that are interested in starting to use QM/MM simulations for their research, in particular for enzyme reactions.

Requirements: Very basic knowledge of the Linux command line.


The training workshop will introduce non-specialists to the use of combined quantum mechanics/molecular mechanics (QM/MM) methods for modelling enzyme-catalysed reaction mechanisms. The concepts of QM/MM reaction modelling will be explained through hands-on exercises. During the tutorial, each participant will generate and analyse a potential energy profile for the reaction catalysed by chorismate mutase.

We will primarily use the CHARMM software, for educational purposes. QM/MM implementations in other biomolecular simulation software will be discussed.

For more detailed information, please see this page.



Accommodation is NOT included with your registration for this event. Should you require accommodation (e.g. when attending multiple one-day events), you should make your own arrangements. We can recommend the following:

Clifton House - website - 0117 973 5407

Premier Inn, Haymarket Bristol - website  - 0117 910 0600

Victoria Square Hotel - website - 0117 973 9058

Berkeley Square Hotel - website - 0117 925 4000



For queries related to this days workshop contact:

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For more general workshop queries, contact:

Marc van der Kamp: This email address is being protected from spambots. You need JavaScript enabled to view it.