The University of Southampton
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Dr Syma Khalid MChem PhD

Associate Professor in Computational Chemistry

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Dr Syma Khalid is Associate Professor in Computational Chemistry within Chemistry at the University of Southampton.


Syma graduated with a first class degree in Chemistry from the University of Warwick in 2000. She remained at Warwick to read for a PhD under the supervision of Professor P Mark Rodger. After obtaining her PhD in 2003, she moved to the University of Oxford as a postdoc in Professor Mark Sansom's lab, to study the structure-function relationship of bacterial membrane proteins. In 2007, she was appointed as RCUK fellow in Chemistry at the University of Southampton in 2010 was appointed to a full lectureship.

She has ~10 years of experience in the development and application of molecular dynamics simulations to the study of biological molecules. Her experience of both atomistic and coarse-grained simulations of lipids, proteins, and DNA is almost unique (worldwide). Her research interests are centred around the dynamics of biomolecules in and around biological membranes. Her formal training as a chemist combined with her interest in the biological relevance of the systems she studies enables her to adopt a truly multi-disciplinary approach; collaborators include Bert van den Berg (structural biology at UMASS, USA), Phil Williamson (biophysical methods at Southampton) and Hagan Bayley (chemical biology at Oxford). Syma's international reputation is reflected in the invitations she receives to speak at national and international meetings each year. Two recent highlights are invitations to speak at the US Biophysical Society meeting in Baltimore in 2011 and the Computational Medicine meeting in Ho Chi Minh City in 2012. Her work has a direct impact via applications in bionanotechnology; for example she is a consultant for Oxford Nanopore Technologies.

Syma has authored over 30 peer-reviewed papers and 4 book chapters and is on the editorial board of ISRN Biophysics. She serves on the management group that leads CCPBioSim, the pre-eminent organisation supporting bimolecular simulation in the UK. In addition, she is a local section committee member of the RSC, and also serves on the management committee of the British Biophysical Society.




Research interests

My research involves the application of computational techniques to the study of large biological molecules and systems including bacterial outer membrane proteins and nucleic acids. A key area of research involves capturing the biological complexity of bacterial membranes in our simulations, with a particular focus on the outer membranes of Gram-negative bacteria. In this context are developing computational models and tools to link biomolecular simulations and systems biology. We are also interested in applying the knowledge gained from studying biological systems to aid the design of synthetic systems for applications in bionanotechnology.

We have strong links with experimental groups in biophysics, biochemistry, chemical biology and structural biology.

Research funding


• BBSRC Responsive mode grant: BB/M029573/1 (£322k)

• BBSRC Industrial CASE award with Oxford Nanopore Technologies (£40k)

• BBSRC Responsive mode grant: BBH0006581 (£295k)

• University of Southampton Start-up funds (2 PhD studentships and £50k)

• University of Southampton, Institute of Life Sciences: 3-month PDRA

• University of Southampton, Institute of Life Sciences: PhD studentship

• Industrially funded studentship (Oxford Nanopore technologies: £80k)

• Industrially funded PDRA (Oxford Nanopore Technologies: £100k)

• University of Southampton, Institute of Life Sciences: (£20k)

• University of Southampton, strategic funding (£22k)

As Co-I

• EU-funded Marie Curie ITN grant as Co-PI (€3.82M) PI is Alison Rodger (Warwick)

• MRC-funded Project on AMR (theme 1) as Co-PI (£5m) PI is Christopher Dowson (Warwick)

Research group(s)

Computational Systems Chemistry

Research project(s)

Khalid: Self Assembly of DNA-lipid complexes for gene therapy

Khalid: Transport mechanisms in bacteria: Autotransporters

Key Publication(s)


Book Section(s)

Dr Syma Khalid
Chemistry University of Southampton Highfield Southampton SO17 1BJ

Room Number: 27/3037

Telephone: (023) 8059 4176

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