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Research Group: Computational Systems Chemistry

Currently Active: 

Chemistry at the University of Southampton has a world class reputation in developing and applying computational methods to chemical, biological and materials problems.

Group Overview

Our existing computational systems chemistry research activities are broadly based, covering multiple length, timescales, and methods, but are founded on strong activity in the development of new theories and computational techniques. The research is, however, unified by the common theme of exploring interacting systems, where the larger scale behaviour of the whole system arises from complex interactions of individual smaller components. Our activities are underpinned by the University’s 8000-core supercomputer, which is currently the largest in any UK university, and by an EPSRC-funded Centre for Doctoral Training in Complex Systems Simulation. The range of domains covered is quite broad, from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Classical and quantum mechanical methodology development

At the Computational Systems Chemistry Research Group we are pioneering the development of new methodologies for the simulation of matter, ranging from linear-scaling density functional methods in the form of the ONETEP software, through to classical and combined quantum mechanics/molecular mechanics methods for calculating protein-ligand binding affinities. The development of these approaches is always strongly motivated by relevant application areas.

Multiscale modelling

Multiscale modelling is a powerful approach in which simulations on different scales, and with different underlying approximations are unified, either by sharing independently derived parameters, or by running together as a hybrid model. We are combining simulations from the quantum mechanical through to differential equation modelling of biochemical pathways to understand better, for example, the role of calcium signalling and its effect on certain metabolic diseases.

Drug design, binding, delivery, transport and metabolism

At the Computational Systems Chemistry Research Group we have a strong track record in developing and applying simulation-based methods to the drug development process, not only in predicting drug binding geometries and affinities, but also in modelling drug transport. This last problem required the development of a unique dual-resolution simulation approach combining coarse-grain membrane models and atomistic representations of a drug.

Semiconductor and metallic nanoparticles

We are studying the electronic and structural properties of a variety of nanostructures, such as semiconductor nanorods which can act as luminescent chromophores with optical properties that can be tuned by suitably adjusting their size and shape, and therefore the potential that confines electrons and holes. These can be used as light emitters in display applications, lasers, or biological labelling.

Membrane transport phenomena

Complex systems are underpinned by the notion that function emerges spontaneously and often unpredictably from the underlying individual system components. This is particularly true for biological organisations. We are using very-large scale simulation models of biological systems, focussing specifically on the membrane environment, and including realistic models of bacterial membranes, to understand how the complex interplay of molecular interactions delivers biological function.

Atmospheric chemistry

State-of-the-art electronic structure calculations are carried out on reactive molecules and their reactions of atmospheric importance in support of experimental kinetics and spectroscopic projects.

Experimental design and refinement

In addition to our work on modelling chemical systems, we are also developing automated approaches to link experimental and modelling data directly. Work in this area includes the development of electronic lab notebooks, automated laboratory monitoring, advanced methods for data storage, curation and sharing, and using distributed computational resources for data storage and computation.

This research is supported by research council grants and is underpinned by strong industrial links with organisations ranging from international pharmaceutical companies, Microsoft and specialised chemical software companies to smaller biotech start-up firms.


Postgraduate opportunities


If you are interested in joining us either to study or to become part of our research team please select the relevant link below for further information.

Taught degrees (MSc Chemistry, MSc Instrumental Analytical Chemistry, MSc Chemistry by Research, MSc Electrochemistry)

Funded PhD Opportunities

EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences

PhD Opportunities. Most of the vacancies in chemistry are not individually listed. Instead, applicants are invited to list several members of chemistry whose research interests them, within one of our main research groups when applying

Current job vacancies at the University of Southampton


Research Staff

Related Projects

Related ProjectsStatusType
Frey: End-to-End Digital Support for Chemical Research e-Science ProjectActive
Frey: Laser spectroscopy Active
Khalid: Self Assembly of DNA-lipid complexes for gene therapyActive
Essex: The simulation of biological membranesActive
Luckhurst: Flexoelectric Behaviour of Liquid Crystal DimersActive
Luckhurst: Thermotropic Biaxial Nematic Liquid CrystalsActive
Essex: The simulation of rare conformational change events in proteinsActive
Luckhurst: Field-induced Director Dynamics in NematicsActive
Skylaris: Biological SimulationsActive
Essex: Cheminformatics, Bioinformatics and EducationActive
Dyke: Use of High Temperature Photoelectron Spectroscopy to study the decomposition of Organic Azides and other High Energy Density MaterialsActive
Day: Computer-guided design and discovery of molecular materialsActive
Dyke: Simulation of Electronic and Photoelectron Spectra of Reactive IntermediatesActive
Dyke: Studies of Reactions of Atmospheric Importance; Characterisation of Intermediates and Measurement of Rate Constants and Branching RatiosActive
Frey: Ultrafast nanscale x–ray scattering Active
Skylaris: Simulations of nanostructuresActive
Khalid: Designing BiosensorsActive
Essex: The simulation of protein-ligand systemsActive
Khalid: Transport mechanisms in bacteria: AutotransportersActive
Dyke: Photoionisation Studies of Reactive Intermediates with Synchrotron RadiationActive
Skylaris: Theory and method development for first principles quantum mechanical calculationsActive
Frey: IT as a UtilityActive
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