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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
Research interests
  • Molecular simulations of biological systems
  • Computer aided drug discovery
  • Method development in molecular simulations
Connect with Jonathan

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

Collaborating research institutes, centres and groups

Research outputs

A computational study of vicinal fluorination in 2,3-difluorobutane: implications for conformational control in alkane chains
Stephen J. Fox, Stephanie Gourdain, Anton Coulthurst, Claire Fox, Ilya Kuprov, Jonathan W. Essex, Chris-Kriton Skylaris & Bruno Linclau, 2015, Chemistry - A European Journal, 21, 1682-1691
DOI: 10.1002/chem.201405317
Type: article
Structures of lipoyl synthase reveal a compact active site for controlling sequential sulfur insertion reactions
Jenny Harmer, Martyn J. Hiscox, Pedro C. Dinis, Stephen J. Fox, Andreas Iliopoulos, James E. Hussey, James Sandy, Florian T. Van Beek, Jonathan W. Essex & Peter L. Roach, 2014, Biochemical Journal, 464(1), 123-133
DOI: 10.1042/BJ20140895
Type: article
Common variable immunodeficiency is associated with a functional deficiency of invariant natural killer T cells
Yifang Gao, Sarita Workman, Stephan Gadola, Tim Elliott, Bodo Grimbacher & Anthony Williams, 2014, Journal of Allergy and Clinical Immunology, 133(5), 1420-1428.e1
DOI: 10.1016/j.jaci.2013.10.059
Type: article