Adaptive Collective Variables: Automatic Identification and Application of Multiresolution Modelling

Lead Research Organisation: University of Nottingham
Department Name: Sch of Pharmacy


Computer modelling is a powerful tool for understanding at the atomic level how biological molecules and systems work. These simulations require extremely powerful computers and even then they are not always able to produce simulations that are as long or as detailed as we really need. One approach to help overcome this is to concentrate most of the computer power on giving detailed information about small, key regions of the system while the surroundings are simulated more roughly. This is called multiscale, or multiresolution, modelling.
At present there is no good software to do this. The aim of this project is to assemble a group of experts from the US and the UK who have the combination of skills and research experience to tackle this problem. In this network-building stage, we will meet to exchange detailed information about our current research activities, and plan how we can integrate them.
We will also undertake a small number of pilot studies to check that our plans are feasable.

Planned Impact

Who will benefit from this research?

Those working in the area of drug discovery in both academia and industry
Those working in the area of chemical biology in both academia and industry
Those working in the area of nanotechnology in both academia and industry

How will they benefit?

Researchers in drug discovery will have a new tool that can help them understand a) the origins of certain diseases brought about by mutant or otherwise disfunctional proteins; b) how best to design drugs that will modify the structure or dynamics of complex biological systems with a therapeutic result.

Researchers in the area of chemical biology will have a new tool with which they can predict the structure, stability, and function of, e.g. enzymes engineered to process environmental pollutants, or receptors engineered to be new biosensors.

Researchers in the area of nanotechnology will have a new tool that can help them optimise the design and function of, e.g., complex bio-inorganic materials inspired by nature, or nanomachines inspired by natural molecular motors.


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Description Through this networking grant we discovered new opportunities for researchers in the UK and US to work together to produce new software that would help with understanding how biological molecules like proteins function, and how this information might be used, for example, in the design of new drugs. As a result a successful grant application was made to the EPSRC in the UK and the NSF in the US and the research is now on-going.
Exploitation Route New grant has been funded
Sectors Chemicals,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology

Description SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis
Amount £329,349 (GBP)
Funding ID EP/K039490/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 08/2013 
End 08/2016