Skip to main content
Research group

Computational Systems Chemistry

A person coding on their computer

Our research activities cover a range of computational techniques and theories, from multi-scale modelling to semiconductor and metallic nanoparticles.

Part of Chemistry


Our research involves using computer simulations to help understand chemical problems. We work to develop new software and hard capabilities for data collection and analysis.

We cover a broad set of topics, including:

  • predicting materials structure and properties
  • computational drug design
  • predicting chemical change

To aid our research, we use the University's 8000-core supercomputer - the largest supercomputer in any UK university.

Multiscale modelling

We're combining simulations from the quantum mechanical through to differential equation modelling of biochemical pathways. This will help us better understand, for example, the role of calcium signalling and its effect on certain metabolic diseases.

Classical and quantum mechanical methodology development

We're leading the development of new methodologies for the simulation of matter. This ranges from linear-scaling density functional methods, to classical and combined quantum mechanics and molecular mechanics methods for calculating protein-ligand binding affinities.

Drug design, binding, delivery, transport and metabolism

We develop and apply simulation-based methods to the drug development process. This includes predicting drug binding geometries and affinities and also modelling drug transport.

Semiconductor and metallic nanoparticles

We study the electronic and structural properties of a variety of nanostructures, such as semiconductor nanorods. These can act as luminescent chromophores with optical properties that can be tuned by adjusting their size and shape – changing the potential that confines electrons and holes.

Membrane transport phenomena

We use very-large scale simulation models of biological systems, focusing specifically on the membrane environment, and including realistic models of bacterial membranes, to understand how the complex interplay of molecular interactions delivers biological function.

Experimental design and refinement

This includes:

  • automated laboratory monitoring
  • electronic lab notebooks
  • advanced methods for data storage
  • curation and sharing
  • using distributed computational resources for data storage and computation

Research highlights

People, projects and publications


Dr Arihant Bhandari

Research Fellow
Connect with Arihant

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • the computational study of chemical processes, especially in problems involving nanostructures and biological molecules. 

Accepting applications from PhD students

Connect with Chris

Dr Christopher Taylor

ADAM Research Fellow
Connect with Christopher

Professor Graeme Day

Professor of Chemical Modelling

Research interests

  • crystal structure prediction
  • materials discovery
  • computational chemistry

Accepting applications from PhD students

Connect with Graeme

Mr Jacek Dziedzic

Senior Research Fellow
Connect with Jacek

Dr James Brixey

Research Fellow
Connect with James

Professor Jeremy Frey

Professor of Physical Chemistry

Accepting applications from PhD students

Connect with Jeremy

Dr Jo Woodhouse

Research Fellow
Connect with Jo

Professor Jonathan Essex


Accepting applications from PhD students

Connect with Jonathan

Mr Joseph Glover

SRA in Computational Materials Discovery
Connect with Joseph
I’m excited by the promise of predictive computational methods for transforming the way that we discover new materials.
Professor of Chemical Modelling