Chemistry at the University of Southampton has a world class reputation in developing and applying computational methods to chemical, biological and materials problems.
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.
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 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.
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.
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.
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.
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.
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.
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)
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
|Staff Member||Primary Position|
|Graeme M Day||Professor of Chemical Modelling|
|John M Dyke||Emeritus Professor of Physical Chemistry|
|Jacek Dziedzic||Research Fellow|
|Jonathan W Essex||Professor of Computational Systems Chemistry|
|Jeremy G Frey||Professor of Physical Chemistry|
|Syma Khalid||Professor of Computational Biophysics|
|Ilya Kuprov||Associate Professor of Chemical Physics|
|Geoffrey Luckhurst||Emeritus Professor|
|Russell S Minns||Royal Society University Research Fellow|
|Firdaus Samsudin||Research Fellow|
|Chris-Kriton Skylaris||Professor of Computational Chemistry|
|Elizaveta Suturina||Research Fellow|
|James C Womack||Research Fellow|
|Jianliang Jack Yang||Research Fellow|
|Naruo Yoshikawa||Research Fellow|
|Essex: Cheminformatics, Bioinformatics and Education||Active|
|Day: Computer-guided design and discovery of molecular materials||Active|
|Kuprov: Decoherence-free subspaces in large quantum spin systems||Active|
|Khalid: Designing Biosensors||Active|
|Frey: End-to-End Digital Support for Chemical Research e-Science Project||Active|
|Luckhurst: Field-induced Director Dynamics in Nematics||Active|
|Luckhurst: Flexoelectric Behaviour of Liquid Crystal Dimers||Active|
|Frey: IT as a Utility||Active|
|Dyke: Use of High Temperature Photoelectron Spectroscopy to study the decomposition of Organic Azides and other High Energy Density Materials||Active|
|Kuprov: Highly efficient quantum spin dynamics simulation algorithms||Active|
|Frey: Laser spectroscopy||Active|
|Dyke: Photoionisation Studies of Reactive Intermediates with Synchrotron Radiation||Active|
|Essex: The simulation of rare conformational change events in proteins||Active|
|Khalid: Self Assembly of DNA-lipid complexes for gene therapy||Active|
|Dyke: Simulation of Electronic and Photoelectron Spectra of Reactive Intermediates||Active|
|Skylaris: Biological Simulations||Active|
|Skylaris: Simulations of nanostructures||Active|
|Dyke: Studies of Reactions of Atmospheric Importance; Characterisation of Intermediates and Measurement of Rate Constants and Branching Ratios||Active|
|Essex: The simulation of biological membranes||Active|
|Essex: The simulation of protein-ligand systems||Active|
|Skylaris: Theory and method development for first principles quantum mechanical calculations||Active|
|Luckhurst: Thermotropic Biaxial Nematic Liquid Crystals||Active|
|Khalid: Transport mechanisms in bacteria: Autotransporters||Active|
|Frey: Ultrafast nanscale x–ray scattering||Active|