Computational Modelling Group

Nanoscale Assemblies

For queries about this topic, contact Syma Khalid.

View the calendar of events relating to this topic.


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.

Investigation into the Interfacial Physics of Field Effect Biosensors

Nicolas Green, Chris-Kriton Skylaris (Investigators), Benjamin Lowe

This interdisciplinary research aims to improve understanding of Field Effect Transistor Biosensors (Bio-FETs) and to work towards a multiscale model which can be used to better understand and predict device response.

Lyotropic phase transitions of lipids studied by CG MD simulation and experimental techniques

Syma Khalid (Investigator), Josephine Corsi

A study of the phase behaviour of cationic lipid - DNA complexes such as those used for transfection by coarse grained molecular dynamics simulation. Lipid systems studied include DOPE, DOPE/DNA and DOPE/DOTAP/DNA. Structural parameters and phase behaviour observed computationally have been compared with those gained using Small Angle X-ray Scattering (SAXS) and polarising light microscopy techniques.

Measuring biomolecules - improvements to the spectroscopic ruler

Pavlos Lagoudakis, Tom Brown (Investigators), Jan Junis Rindermann, James Richardson

The spectroscopic ruler is a technique to measure the geometry of biomolecules on the nm scale by labeling them with pairs of fluorescent markers and measuring distance dependent non-radiative energy transfer between them. The remaining uncertainty in the application of the technique originates from the unknown orientation between the optical dipole moments of the fluorescent markers, especially when the molecule undergoes thermal fluctuations in physiological conditions. Recently we introduced a simulation based method for the interpretation of the fluorescence decay dynamics of the markers that allows us to retrieve both the average orientation and the extent of directional fluctuations of the involved dipole moments.


Tom Brown
Professor, Chemistry (FNES)
Pavlos Lagoudakis
Professor, Physics & Astronomy (FPAS)
Nicolas Green
Reader, Electronics and Computer Science (FPAS)
Tiina Roose
Reader, Engineering Sciences (FEE)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Syma Khalid
Principal Research Fellow, Chemistry (FNES)
Philip Williamson
Senior Research Fellow, Biological Sciences (FNES)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
James Richardson
Research Fellow, Chemistry (FNES)
Caroline Duignan
Postgraduate Research Student, Biological Sciences (FNES)
Ric Gillams
Postgraduate Research Student, Chemistry (FNES)
Benjamin Lowe
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Jan Junis Rindermann
Postgraduate Research Student, Physics & Astronomy (FPAS)
Álvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Elena Vataga
Technical Staff, iSolutions
Petrina Butler
Administrative Staff, Research and Innovation Services
Josephine Corsi
Alumnus, University of Southampton