Computational Modelling Group

Systems biology

Systems Biology is the study of whole biological systems rather than individual components in isolation. The focus is on discovering emergent system properties that cannot be easily determined using a "sum of the parts" approach. Systems biology typically makes use of high throughput "Omics" technologies. This topic include projects modelling networks of interactions between genes, proteins, cells or whole organisms as well as the interaction between different levels of organisation.

For queries about this topic, contact Benjamin Macarthur.

View the calendar of events relating to this topic.

Projects

Amorphous Computation, Random Graphs and Complex Biological Networks

Seth Bullock (Investigator)

This interdisciplinary research collaboration arose within the Simple Models of Complex Networks research cluster funded by the EPSRC www.epsrca.ac.uk through the Novel Computation Initiative. Here, leading groups from the Universities of Leeds, Sheffield, Nottingham, Southampton, Royal Holloway and King’s College and industrial partners BT are brought together for the first time to develop novel amorphous computation methods based on the theory of random graphs.

Bioinformatic identification and physiological analysis of ethanol-related genes in C. elegans

Richard Edwards, Vincent O'Connor, Lindy Holden-Dye (Investigators), Ben Ient

Investigating the broad molecular, cellular and systems level impacts of acute and chronic ethanol in the nematode, Caenorhabditis elegans, as a model.

Development of wide-ranging functionality in ONETEP

Chris-Kriton Skylaris (Investigator), Jacek Dziedzic

ONETEP is at the cutting edge of developments in first principles calculations. However, while the fundamental difficulties of performing accurate first-principles calculations with linear-scaling cost have been solved, only a small core of functionality is currently available in ONETEP which prevents its wide application. In this collaborative project between three Universities, the original developers of ONETEP will lead an ambitious workplan whereby the functionality of the code will be rapidly and significantly enriched.

How far can we stretch the MARTINI?

Syma Khalid (Investigator), Ric Gillams

To date, coarse-grained lipid models have generally been parameterised to ensure the correct prediction of structural properties of membranes, such as the area per lipid and the bilayer thickness. The work described here explores the extent to which coarse-grained models are able to predict correctly bulk properties of lipids (phase behaviour) as well as the mechanical properties, such as lateral pressure profiles and stored elastic stress in bilayers. Such an evaluation is crucial for understanding the predictive capabilities of coarse-grained models.

Immunotherapy Research: Modelling MHC Class I Complex Assembly

Timothy Elliott, Jorn Werner (Investigators), Alistair Bailey

This project uses mathematical modelling and simulation to investigate mechanisms by which our cells process and present biological information that is used by our immune system to distinguish between healthy and diseased cells.

Integrated in silico prediction of protein-protein interaction motifs

Richard Edwards (Investigator), Kieren Lythgow

Many vital protein-protein interactions are mediated by Short Linear Motifs (SLiMs) which are short proteins typically 5-15 amino acids long containing only a few positions crucial to function. This project integrates a number of leading computational techniques to predict novel SLiMs and add crucial detail to protein-protein interaction networks.

Interactome-wide prediction of short linear protein interaction motifs in humans

Richard Edwards (Investigator)

Short Linear Motifs (SLiMs) are important in many protein-protein interactions. In previous work, we have developed a computational tool, SLiMFinder, which places the interpretation of evidence for motifs within a statistical framework with high specificity, and subsequently enhanced sensitivity through application of conservation-based sequence masking. We are now applying these tools to a comprehensive set of human protein-protein interactions in order to predict novel human SLiMs in silico.

Mathematical modelling of plant nutrient uptake

Tiina Roose (Investigator)

In this project I will describe a model of plant water and nutrient uptake and how to translate this model and experimental data from the single root scale to the root branching structure scale.

Multiscale Simulation of Cellular Calcium Signalling

Hans Fangohr, Jonathan Essex (Investigators), Dan Mason

Calcium ions play a vitally important role in signal transduction and are key to many cellular processes including muscle contraction and cell apoptosis (cell death). This importance has made calcium an active area in biomedical science and mathematical modelling.

OMSys Towards a system model of a bacterial outer membrane

Syma Khalid (Investigator)

Many bacteria have an outer membrane which is the interface between the cell and its environment. The components of this membrane are well studied at an individual level, but there is a need to model and understand the outer membrane as a whole. In this project we aim to develop such a model of a bacterial outer membrane, linking computer simulations of the component molecules through to a more "systems biology" approach to modelling the outer membrane as a whole. Such an approach to modelling an OM must be multi-scale i.e. it must embrace a number of levels ranging from atomistic level modelling of e.g. the component proteins through to higher level "agent-based" modelling of the interplay of multiple components within the outer membrane as a whole. The different levels of description will be integrated to enable predictive modelling in order to explore the roles of outer membrane changes in e.g. antibiotic resistance.

The ONETEP project

Chris-Kriton Skylaris (Investigator), Stephen Fox, Chris Pittock, Alvaro Ruiz-Serrano, Jacek Dziedzic

Program for large-scale quantum mechanical simulations of matter from first principles quantum mechanics. Based on theory and algorithms we have developed for linear-scaling density functional theory calculations on parallel computers.

Tissue Engineering

Tiina Roose (Investigator)

This project deals with applying mathematical and computational modelling techniques to answer questions that are useful for tissue engineering applications.

µ-VIS Computed Tomography Centre

Ian Sinclair, Richard Boardman, Dmitry Grinev, Philipp Thurner, Simon Cox, Jeremy Frey, Mark Spearing, Kenji Takeda (Investigators)

A dedicated centre for computed tomography (CT) at Southampton, providing complete support for 3D imaging science, serving Engineering, Biomedical, Environmental and Archaeological Sciences. The centre encompasses five complementary scanning systems supporting resolutions down to 200nm and imaging volumes in excess of one metre: from a matchstick to a tree trunk, from an ant's wing to a gas turbine blade.

People

Jacek Brodzki
Professor, Mathematics (FSHS)
Seth Bullock
Professor, Electronics and Computer Science (FPAS)
Andrew Collins
Professor, Medicine (FM)
Simon Cox
Professor, Engineering Sciences (FEE)
Timothy Elliott
Professor, Medicine (FM)
Jonathan Essex
Professor, Chemistry (FNES)
Hans Fangohr
Professor, Engineering Sciences (FEE)
Jeremy Frey
Professor, Chemistry (FNES)
Martin Glennie
Professor, Medicine (FM)
Lindy Holden-Dye
Professor, Biological Sciences (FNES)
Graham Niblo
Professor, Mathematics (FSHS)
Anthony Postle
Professor, Medicine (FM)
Ian Sinclair
Professor, Engineering Sciences (FEE)
Peter Smith
Professor, Institute for Life Sciences (FHS)
Mark Spearing
Professor, Engineering Sciences (FEE)
Karen Temple
Professor, Medicine (FM)
Vincent O'Connor
Reader, Biological Sciences (FNES)
Tiina Roose
Reader, Engineering Sciences (FEE)
Ali Tavassoli
Reader, Chemistry (FNES)
Jorn Werner
Reader, Biological Sciences (FNES)
Kenji Takeda
Senior Lecturer, Engineering Sciences (FEE)
Srinandan Dasmahapatra
Lecturer, Electronics and Computer Science (FPAS)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Philipp Thurner
Lecturer, Engineering Sciences (FEE)
Syma Khalid
Principal Research Fellow, Chemistry (FNES)
Richard Edwards
Senior Research Fellow, Biological Sciences (FNES)
Philip Williamson
Senior Research Fellow, Biological Sciences (FNES)
Richard Boardman
Research Fellow, Engineering Sciences (FEE)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
Dmitry Grinev
Research Fellow, Engineering Sciences (FEE)
Rob Mills
Research Fellow, Electronics and Computer Science (FPAS)
Jordi Arranz
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Alistair Bailey
Postgraduate Research Student, Medicine (FM)
Stephen Fox
Postgraduate Research Student, Chemistry (FNES)
Ric Gillams
Postgraduate Research Student, Chemistry (FNES)
Tom Hebbron
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Ben Ient
Postgraduate Research Student, Biological Sciences (FNES)
Guy Jacobs
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Andreas Loengarov
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Dan Mason
Postgraduate Research Student, Chemistry (FNES)
Chris Pittock
Postgraduate Research Student, Chemistry (FNES)
Sonya Ridden
Postgraduate Research Student, Mathematics (FSHS)
Alvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Joe Scutt Phillips
Postgraduate Research Student, Ocean & Earth Science (FNES)
Angela Watkins
Postgraduate Research Student, Biological Sciences (FNES)
Elisabeth zu-Erbach-Schoenberg
Postgraduate Research Student, Management (FBL)
Paul Skipp
Technical Staff, Biological Sciences (FNES)
Elena Vataga
Technical Staff, iSolutions
Petrina Butler
Administrative Staff, Research and Innovation Services
Kieren Lythgow
Alumnus, Health Protection Agency