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Research project

Prof S. Gadola: Structure-Activity relationships for CD1c-lipid binding BB/J017302/1

Staff

Other researchers

Professor Chris Skylaris

Professor of Computational Chemistry

Research interests

  • Development of large-scale electronic structure methods, based on Density Functional Theory within the ONETEP program (onetep.org)
  • Development of atomistic and multiscale simulation methods for materials using quantum and classical methods, and machine-learned potentials
  • Application of these simulation methods to discover advanced materials in technologically relevant problems such as batteries, hydrogen fuel cells and drud optimisation
Connect with Chris

Email: C.Skylaris@soton.ac.uk

Professor Jonathan Essex

Professor
Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

Collaborating research institutes, centres and groups

Computational Systems Chemistry

Our research covers a broad range of domains from nanoscale materials properties, atmospheric chemistry, through to biological systems.

Research outputs

Conformational analysis of 1,3-difluorinated alkanes
William G. Poole, Florent Peron, Stephen J. Fox, Neil Wells, Chris Kriton Skylaris, Jonathan W. Essex, Ilya Kuprov & Bruno Linclau, 2024, Journal of Organic Chemistry, 89(12), 8789–8803
DOI: 10.1021/acs.joc.4c00670
Type: article
CD1b-restricted GEM T cell responses are modulated by Mycobacterium tuberculosis mycolic acid meromycolate chains
Andrew Chancellor, Anna Tocheva, Christopher Cave-Ayland, Liku Bekele Tezera, Andrew White, Juma'a Al Dulayymi, John Bridgeman, Ivo Tews, Susan Wilson, Nikolai Lissin, Marc Tebruegge, Benjamin Marshall, Sally Sharpe, Timothy Elliott, Chris-Kriton Skylaris, Jonathan W. Essex, Mark Baird, Stephan D. Gadola, Paul Elkington & Salah Mansour, 2017, Proceedings of the National Academy of Sciences, 114(51), E10956-E10964
DOI: 10.1073/pnas.1708252114
Type: article
Recent advances in Major Histocompatibility Complex (MHC) class I antigen presentation: plastic MHC molecules and TAPBPR-mediated quality control
Andrew van Hateren, Timothy Elliott & Alistair Bailey, 2017, F1000 Research, 6(158)
DOI: 10.12688/f1000research.10474.1
Type: review
The clonal iNKT cell repertoire in people with type 1 diabetes is characterized by a loss of clones expressing high-affinity T cell receptors
Anna S. Tocheva, Salah Mansour, Tristan G.H. Holt, Samuel Jones, Andrew Chancellor, Joseph P. Sanderson, Efrem Eren, Timothy Elliott, Richard Holt & Stephan Gadola, 2017, Journal of Immunology, 198(4), 1452-1459
DOI: 10.4049/jimmunol.1600255
Type: article
Cholesteryl esters stabilize human CD1c conformations for recognition by self-reactive T cells
Salah Mansour, Anna Tocheva, Chris Cave-Ayland, Moritz M. Machelett, Barbara Sander, Nikolai M. Lissin, Peter E. Molloy, Mark S. Baird, Gunthard Stubs, Nicolas W.J. Schroder, Ralf R. Schumann, Jorg Rademann, Anthony D. Postle, Bent K. Jakobsen, Ben G. Marshall, Rajendra Gosain, Paul Elkington, Tim Elliott, Chris-Kriton Skylaris, Jonathan W. Essex, Ivo Tews & Stephan D. Gadola, 2016, Proceedings of the National Academy of Sciences, 113(9), E1266-E1275
DOI: 10.1073/pnas.1519246113
Type: article