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Dr Martyn Guest
Director of Advanced Research Computing
Overview
He obtained his B.Sc. in Chemistry from Sussex University in 1967 and his Ph.D. in Theoretical Chemistry, also from Sussex, in 1971 under the direction of Prof. J.N. Murrell. Following a postdoctoral position with Prof. I.H. Hillier at the University of Manchester, Professor Guest joined the Science and Engineering Research Council in 1972, first at the Atlas Computer Laboratory (Chilton, Oxfordshire), and from 1979 at the Daresbury Laboratory near Warrington.
He spent three years as Senior Chief Scientist and Technical Group Leader of the High Performance Computational Chemistry Group at the Pacific Northwest National Laboratory (Richland, Washington, USA). Professor Guest returned to the UK in 1995 as Associate Director of the Computational Science and Engineering Department at the STFC Daresbury Laboratory (UK) before taking up his present position at Cardiff University in Mach 2007.
Publication
2023
- Cotton, S. et al. 2023. Investigation of hospital discharge cases and SARS-CoV-2 introduction into Lothian care homes. Journal of Hospital Infection 135, pp. 28-36. (10.1016/j.jhin.2023.02.010)
- Farzana, R. et al. 2023. Genomic insights into the mechanism of carbapenem resistance dissemination in Enterobacterales from a tertiary public heath setting in South Asia. Clinical Infectious Diseases 76(1), pp. 119-133. (10.1093/cid/ciac287)
2022
- Willett, B. J. et al. 2022. SARS-CoV-2 Omicron is an immune escape variant with an altered cell entry pathway. Nature Microbiology 7, pp. 1161-1179. (10.1038/s41564-022-01143-7)
- Eales, O. et al. 2022. SARS-CoV-2 lineage dynamics in England from September to November 2021: high diversity of Delta sub-lineages and increased transmissibility of AY.4.2. BMC Infectious Diseases 22(1), article number: 647. (10.1186/s12879-022-07628-4)
- Nickbakhsh, S. et al. 2022. Genomic epidemiology of SARS-CoV-2 in a university outbreak setting and implications for public health planning. Scientific Reports 12(1), article number: 11735. (10.1038/s41598-022-15661-1)
- Kläser, K. et al. 2022. COVID-19 due to the B.1.617.2 (Delta) variant compared to B.1.1.7 (Alpha) variant of SARS-CoV-2: a prospective observational cohort study. Scientific Reports 12(1), article number: 10904. (10.1038/s41598-022-14016-0)
- Aggarwal, D. et al. 2022. Genomic assessment of quarantine measures to prevent SARS-CoV-2 importation and transmission. Nature Communications 13, article number: 1012. (10.1038/s41467-022-28371-z)
- Aggarwal, D. et al. 2022. Genomic epidemiology of SARS-CoV-2 in a UK university identifies dynamics of transmission. Nature Communications 13(1), article number: 751. (10.1038/s41467-021-27942-w)
2021
- Lythgoe, K. A. et al. 2021. SARS-CoV-2 within-host diversity and transmission. Science 372(6539), article number: eabg0821. (10.1126/science.abg0821)
- Guest, M. F., Elena, A. M. and Chalk, A. B. G. 2021. DL_POLY - a performance overview analysing, understanding and exploiting available HPC technology. Molecular Simulation 47(2-3), pp. 194-227. (10.1080/08927022.2019.1603380)
2020
- Smith, W., Guest, M., Todorov, I. and Durham, P. 2020. Molecular simulation and the collaborative computational projects. The European Physical Journal H 45(4-5), pp. 259–343. (10.1140/epjh/e2020-10034-9)
2017
- Thomas, L., Burchill, A., Rogers, D. J., Guest, M. and Jenkins, N. 2017. Assessing distribution network hosting capacity with the addition of soft open points. Presented at: 5th IET International Conference on Renewable Power Generation, London, UK, 21 - 23 September 20165th IET International Conference on Renewable Power Generation (RPG) 2016. IEEE pp. 1-6., (10.1049/cp.2016.0553)
2016
- Connor, T. R. et al. 2016. CLIMB (the Cloud Infrastructure for Microbial Bioinformatics): an online resource for the medical microbiology community. Microbial Genomics 2(9), article number: 86. (10.1099/mgen.0.000086)
2009
- Chorley, M., Walker, D. and Guest, M. F. 2009. Hybrid message-passing and shared-memory programming in a molecular dynamics application on multicore clusters. International Journal of High Performance Computing Applications 23(3), pp. 196-211. (10.1177/1094342009106188)
- Rennie, E. E., Cooper, L., Shpinkova, L. G., Holland, D. M. P., Shaw, D. A., Guest, M. F. and Mayer, P. M. 2009. Methyl t-butyl ether and methyl trimethylsilyl ether ions dissociate near their ionization thresholds: A TPES, TPEPICO, RRKM, and G3 investigation. Journal of Physical Chemistry A 113(20), pp. 5823-5831. (10.1021/jp900991p)
2007
- Walker, I. C., Holland, D. M. P., Shaw, D. A., McEwen, I. J. and Guest, M. F. 2007. The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations. Journal of Physics B Atomic Molecular and Optical Physics 40(10), pp. 1875-1888. (10.1088/0953-4075/40/10/021)
2006
- To, J. et al. 2006. QM/MM modelling of the TS-1 catalyst using HPCx. Journal of Materials Chemistry 16(20), pp. 1919-1926. (10.1039/b601089j)
2005
- Holland, D. M. P., Shaw, D., Walker, I. C., McEwen, I. J., Aprà, E. and Guest, M. F. 2005. A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5. Journal of physics B Atomic molecular and optical physics 38(12), pp. 2047-2067. (10.1088/0953-4075/38/12/017)
2003
- Guest, M. F. and Palmer, M. H. 2003. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations. Chemical Physics 291(3), pp. 287-306. (10.1016/S0301-0104(03)00238-6)
Cynadleddau
- Thomas, L., Burchill, A., Rogers, D. J., Guest, M. and Jenkins, N. 2017. Assessing distribution network hosting capacity with the addition of soft open points. Presented at: 5th IET International Conference on Renewable Power Generation, London, UK, 21 - 23 September 20165th IET International Conference on Renewable Power Generation (RPG) 2016. IEEE pp. 1-6., (10.1049/cp.2016.0553)
Erthyglau
- Cotton, S. et al. 2023. Investigation of hospital discharge cases and SARS-CoV-2 introduction into Lothian care homes. Journal of Hospital Infection 135, pp. 28-36. (10.1016/j.jhin.2023.02.010)
- Farzana, R. et al. 2023. Genomic insights into the mechanism of carbapenem resistance dissemination in Enterobacterales from a tertiary public heath setting in South Asia. Clinical Infectious Diseases 76(1), pp. 119-133. (10.1093/cid/ciac287)
- Willett, B. J. et al. 2022. SARS-CoV-2 Omicron is an immune escape variant with an altered cell entry pathway. Nature Microbiology 7, pp. 1161-1179. (10.1038/s41564-022-01143-7)
- Eales, O. et al. 2022. SARS-CoV-2 lineage dynamics in England from September to November 2021: high diversity of Delta sub-lineages and increased transmissibility of AY.4.2. BMC Infectious Diseases 22(1), article number: 647. (10.1186/s12879-022-07628-4)
- Nickbakhsh, S. et al. 2022. Genomic epidemiology of SARS-CoV-2 in a university outbreak setting and implications for public health planning. Scientific Reports 12(1), article number: 11735. (10.1038/s41598-022-15661-1)
- Kläser, K. et al. 2022. COVID-19 due to the B.1.617.2 (Delta) variant compared to B.1.1.7 (Alpha) variant of SARS-CoV-2: a prospective observational cohort study. Scientific Reports 12(1), article number: 10904. (10.1038/s41598-022-14016-0)
- Aggarwal, D. et al. 2022. Genomic assessment of quarantine measures to prevent SARS-CoV-2 importation and transmission. Nature Communications 13, article number: 1012. (10.1038/s41467-022-28371-z)
- Aggarwal, D. et al. 2022. Genomic epidemiology of SARS-CoV-2 in a UK university identifies dynamics of transmission. Nature Communications 13(1), article number: 751. (10.1038/s41467-021-27942-w)
- Lythgoe, K. A. et al. 2021. SARS-CoV-2 within-host diversity and transmission. Science 372(6539), article number: eabg0821. (10.1126/science.abg0821)
- Guest, M. F., Elena, A. M. and Chalk, A. B. G. 2021. DL_POLY - a performance overview analysing, understanding and exploiting available HPC technology. Molecular Simulation 47(2-3), pp. 194-227. (10.1080/08927022.2019.1603380)
- Smith, W., Guest, M., Todorov, I. and Durham, P. 2020. Molecular simulation and the collaborative computational projects. The European Physical Journal H 45(4-5), pp. 259–343. (10.1140/epjh/e2020-10034-9)
- Connor, T. R. et al. 2016. CLIMB (the Cloud Infrastructure for Microbial Bioinformatics): an online resource for the medical microbiology community. Microbial Genomics 2(9), article number: 86. (10.1099/mgen.0.000086)
- Chorley, M., Walker, D. and Guest, M. F. 2009. Hybrid message-passing and shared-memory programming in a molecular dynamics application on multicore clusters. International Journal of High Performance Computing Applications 23(3), pp. 196-211. (10.1177/1094342009106188)
- Rennie, E. E., Cooper, L., Shpinkova, L. G., Holland, D. M. P., Shaw, D. A., Guest, M. F. and Mayer, P. M. 2009. Methyl t-butyl ether and methyl trimethylsilyl ether ions dissociate near their ionization thresholds: A TPES, TPEPICO, RRKM, and G3 investigation. Journal of Physical Chemistry A 113(20), pp. 5823-5831. (10.1021/jp900991p)
- Walker, I. C., Holland, D. M. P., Shaw, D. A., McEwen, I. J. and Guest, M. F. 2007. The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations. Journal of Physics B Atomic Molecular and Optical Physics 40(10), pp. 1875-1888. (10.1088/0953-4075/40/10/021)
- To, J. et al. 2006. QM/MM modelling of the TS-1 catalyst using HPCx. Journal of Materials Chemistry 16(20), pp. 1919-1926. (10.1039/b601089j)
- Holland, D. M. P., Shaw, D., Walker, I. C., McEwen, I. J., Aprà, E. and Guest, M. F. 2005. A study of the valence shell photoelectron and photoabsorption spectra of CF3SF5. Journal of physics B Atomic molecular and optical physics 38(12), pp. 2047-2067. (10.1088/0953-4075/38/12/017)
- Guest, M. F. and Palmer, M. H. 2003. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations. Chemical Physics 291(3), pp. 287-306. (10.1016/S0301-0104(03)00238-6)
Research
His research interests cover a variety of topics in the development and application of computational chemistry methods on high performance computers.
He is lead author of the GAMESS-UK electronic structure program, and has written or contributed to more than 230 articles in the areas of theoretical and computational chemistry, and high performance computing.
Biography
Honours and awards
Professor Guest is presently an Honorary Professor in Physics at the University of Edinburgh and an Honorary Reader in Chemistry at the University of Manchester.
