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Mini CV

Career
• BSc Chemistry & Maths (First Class), Kings College London.
• PhD Theoretical Chemistry, Kings College London.
• Scientific Software Engineer, Cambridge Crystallographic Data Centre.
• Postdoc Researcher, Bioinformatics, Birkbeck College London. (current position)

Interests
• Computing, Tennis, squash, football (watch, not play).

PhD Thesis

Due to 'popular demand', here it is! Well, actually just the first chapter for now. The images are in seperate PDF files. If you are desperate to read the rest, you'll just have to get it from the Univerity of London Library...
Full title is "Direct Dynamics with Applications to Photochemical Reactivity (B R Smith, 1998)".

Selected Publications / Talks

"The Immunology Grid: a computational pipeline for immunoinformatics", B. R. Smith, D. S. Moss et al, Proceedings of Life Science Grid (LSGrid 2004), Kanazawa, Japan, LNCS, Springer, 2004.

"CDtool - An Integrated Software Package for Circular Dichroism Spectroscopic Data Processing, Analysis and Archiving" J.G. Lees, B.R. Smith, F. Wien, A.J. Miles, and B.A. Wallace, Analytical Biochemistry (In press), 2004.

"Retrieval of Crystallographically-Derived Molecular Geometry Information" Ian J. Bruno, Jason C. Cole, Magnus Kessler, Jie Luo, W. D. Sam Motherwell, Lucy H. Purkis, Barry R. Smith, and Robin Taylor, J. Chem. Inf. Comput. Sci. 44, 2133-2144, 2004.

"enCIFer: A program for viewing, editing and visualising CIFs" F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Applied Cryst. 37, 331-334, 2004.

"SuperStar: comparison of CSD and PDB-based interaction fields as a basis for the prediction of protein-ligand interactions" Boer DR, Kroon J, Cole JC, Smith BR, Verdonk ML. J Mol Biol. 312(1):275-87, 2001.

"Relaxation Paths and Dynamics of Photoexcited Polyene Chains: Evidence for Creation and Annihilation of Neutral Soliton Pairs" Marco Garavelli, Barry R. Smith, Michael J. Bearpark Fernando Bernardi, Massimo Olivucci and Michael A. Robb J. Am. Chem. Soc. 122, 5568-5581, 2001.

"The Molecular Mechanics Valence Bond Method. Electronic Structure and Semiclassical Dynamics: Applications to Problems in Photochemistry" M. J. Bearpark, B. R. Smith, F. Bernardi, M. Olivucci, M. A. Robb in Combined Quantum Mechanical and Molecular Mechanical Methods, Eds J. Gao and M. A. Thompson, ACS Symposium Series 712, 148-157, 1998.

Talks:

"Grid workflow" at Edward Jenner Institute for Vaccine Research, May 2004.

"Immunology Grid: overview of the project" Birkbeck/UCL/Edward Jenner immunolgy group meeting at Birkbeck Feb 2004.

"Computational strategy for determining MHC:peptide affinities" Vaccine group meeting at DSTL/Porton Down Nov 2003.

"Immunology on the Grid" BioSimGrid annual meeting, York University July 2003.

"Fun, games and bioinformatics using Qt" Birkbeck college Jan 2003.