Computational and Analytical Sciences

Title	Computational and Analytical Sciences
Type	Science Department
Institute	Rothamsted Research
Head	Chris Rawlings
Executive Assistant	Sally Murdoch

Outputs

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Dissecting grilled red and white meat flavor: Its characteristics, production mechanisms, influencing factors and chemical hazards

A - Papers appearing in refereed journals

Bassam, S. M., Noleto-Dias, C. and Farag, M. A. 2022. Dissecting grilled red and white meat flavor: Its characteristics, production mechanisms, influencing factors and chemical hazards. Food Chemistry. 371, p. 131139. https://doi.org/10.1016/j.foodchem.2021.131139

Investigating the origins and evolution of a glyphosate-resistant weed invasion in South America

A - Papers appearing in refereed journals

Gaines, T., Slavov, G., Hughes, D. J., Kupper, A., Sparks, C., Oliva, J., Vila-Aiub, M., Alejandro Garcia, M., Aldo Merotto Jr and Neve, P. 2021. Investigating the origins and evolution of a glyphosate-resistant weed invasion in South America. Molecular Ecology. 30 (21), pp. 5360-5372. https://doi.org/10.1111/mec.16221

Microsatellites reveal that genetic mixing commonly occurs between invasive fall armyworm populations in Africa

A - Papers appearing in refereed journals

Withers, A., De Boer, J., Chipabika, G., Zhang, L., Smith, J. A., Jones, C. M. and Wilson, K. 2021. Microsatellites reveal that genetic mixing commonly occurs between invasive fall armyworm populations in Africa. Scientific Reports. 11, p. 20757. https://doi.org/10.1038/s41598-021-00298-3

High-altitude migration of Psylloidea (Hemiptera) over England

A - Papers appearing in refereed journals

Greenslade, A. F. C., Chapman, J. W. and Reynolds, D. R. 2021. High-altitude migration of Psylloidea (Hemiptera) over England. Entomologist's gazette. 72 (3), pp. 189-198. https://doi.org/10.31184/G00138894.723.1817

Phenolics from Medicinal and Aromatic Plants: Characterisation and Potential as Biostimulants and Bioprotectants

A - Papers appearing in refereed journals

Kisiriko, M., Anastasiadi, M., Terry, L. A., Yasri, A., Beale, M. H. and Ward, J. L. 2021. Phenolics from Medicinal and Aromatic Plants: Characterisation and Potential as Biostimulants and Bioprotectants. Molecules. 26 (21), p. 6343. https://doi.org/10.3390/molecules26216343

Land management legacy affects abundance and function of the acdS gene in wheat root associated pseudomonads

A - Papers appearing in refereed journals

Ruscoe, H., Taketani, R., Clark, I. M., Lund, G., Hughes, D. J., Dodd, I., Hirsch, P. R. and Mauchline, T. H. 2021. Land management legacy affects abundance and function of the acdS gene in wheat root associated pseudomonads. Frontiers in Microbiology. 12, p. 611339. https://doi.org/10.3389/fmicb.2021.611339

Uncovering Trait Associations Resulting in Maximal Seed Yield in Winter and Spring Oilseed Rape

A - Papers appearing in refereed journals

Siles-Suarez, L., Hassall, K. L., Sanchis-Gritsch, C., Eastmond, P. J. and Kurup, S. 2021. Uncovering Trait Associations Resulting in Maximal Seed Yield in Winter and Spring Oilseed Rape. Frontiers in Plant Science. 12 (6 September), p. 697576. https://doi.org/10.3389/fpls.2021.697576

Agrochemicals interact synergistically to increase bee mortality

A - Papers appearing in refereed journals

Siviter, H., Bailes, E. J., Martin, C. D., Oliver, T., Koricheva, J., Leadbeater, E. and Brown, M. J. F. 2021. Agrochemicals interact synergistically to increase bee mortality. Nature. 596, pp. 389-392. https://doi.org/10.1038/s41586-021-03787-7

Bumble bees strategically use ground level linear features in navigation

A - Papers appearing in refereed journals

Brebner, J. S., Makinson, J. C., Bates, O. K., Rossi, N., Lim, K. S., Dubois, T., Gomez-Moracho, T., Lihoreau, M., Chittka, L. and Woodgate, J. L. 2021. Bumble bees strategically use ground level linear features in navigation. Animal Behaviour. 179, pp. 147-160. https://doi.org/10.1016/j.anbehav.2021.07.003

High-yielding forage grass cultivars increase root biomass and soil organic carbon stocks compared with mixed-species permanent pasture in temperate soil

A - Papers appearing in refereed journals

Gregory, A. S., Joynes, A., Dixon, E. R., Beaumont, D. A., Murray, P. J., Humphreys, M. W., Richter, G. M. and Dungait, J. A. J. 2021. High-yielding forage grass cultivars increase root biomass and soil organic carbon stocks compared with mixed-species permanent pasture in temperate soil. European Journal of Soil Science. https://doi.org/10.1111/ejss.13160

RNAi suppression of xylan synthase genes in wheat starchy endosperm

A - Papers appearing in refereed journals

Wilkinson, M. D., Kosik, O., Halsey, K., Walpole, H., Evans, J., Wood, A. J., Ward, J. L., Mitchell, R. A. C., Lovegrove, A. and Shewry, P. R. 2021. RNAi suppression of xylan synthase genes in wheat starchy endosperm. PLOS ONE. 16 (8), p. e0256350. https://doi.org/10.1371/journal.pone.0256350

Allele Mining in Diverse Accessions of Urochloa and Megathyrsus spp. Tropical Grasses to Improve Forage Quality and Reduce Environmental Impact

A - Papers appearing in refereed journals

Hanley, S. J., Pellny, T. K., De Vega, J. J., Castiblanco, V., Arango, J., Eastmond, P. J., Heslop-Harrison, J. S. and Mitchell, R. A. C. 2021. Allele Mining in Diverse Accessions of Urochloa and Megathyrsus spp. Tropical Grasses to Improve Forage Quality and Reduce Environmental Impact. Annals of Botany. 128 (5), pp. 627-637. https://doi.org/10.1093/aob/mcab101

Elucidating the performance of hybrid models for predicting extreme water flow events through variography and wavelet analyses

A - Papers appearing in refereed journals

Curceac, S., Milne, A. E., Atkinson, P. M., Wu, L. and Harris, P. 2021. Elucidating the performance of hybrid models for predicting extreme water flow events through variography and wavelet analyses. Journal of Hydrology. 598 (July), p. 126442. https://doi.org/10.1016/j.jhydrol.2021.126442

Changes in agricultural climate in South-Eastern England from 1892 to 2016 and differences in cereal and permanent grassland yield

A - Papers appearing in refereed journals

Addy, J., Ellis, R. H., Macdonald, A. J., Semenov, M. A. and Mead, A. 2021. Changes in agricultural climate in South-Eastern England from 1892 to 2016 and differences in cereal and permanent grassland yield. Agricultural and Forest Meteorology. 308-309, p. 108560. https://doi.org/10.1016/j.agrformet.2021.108560

Metagenomic approaches reveal differences in genetic diversity and relative abundance of nitrifying bacteria and archaea in contrasting soils

A - Papers appearing in refereed journals

Clark, I. M., Hughes, D. J., Fu, Q., Abadie, M. and Hirsch, P. R. 2021. Metagenomic approaches reveal differences in genetic diversity and relative abundance of nitrifying bacteria and archaea in contrasting soils . Scientific Reports. 11, p. 15905. https://doi.org/10.1038/s41598-021-95100-9

Exploring the diversity of promoter and 5’UTR sequences in ancestral, historic and modern wheat

A - Papers appearing in refereed journals

Hammond-Kosack, M., King, R., Kanyuka, K. and Hammond-Kosack, K. E. 2021. Exploring the diversity of promoter and 5’UTR sequences in ancestral, historic and modern wheat . Plant Biotechnology Journal. https://doi.org/10.1111/pbi.13672

Environmental drivers of annual population fluctuations in a trans-Saharan insect migrant

A - Papers appearing in refereed journals

Hu, G., Stefanescu, C., Oliver, T. H., Roy, D. B., Brereton, T., Van Swaay, C., Reynolds, D. R. and Chapman, J. W. 2021. Environmental drivers of annual population fluctuations in a trans-Saharan insect migrant. Proceedings of the National Academy of Sciences of the United States of America - PNAS. 118 (26), p. e2102762118. https://doi.org/10.1073/pnas.2102762118

Understanding the thermodynamic properties of insect swarms

A - Papers appearing in refereed journals

Reynolds, A. M. 2021. Understanding the thermodynamic properties of insect swarms. Scientific Reports. 11, p. 14979. https://doi.org/10.1038/s41598-021-94582-x

Weierstrassian Levy walks are a by-product of crawling

A - Papers appearing in refereed journals

Reynolds, A. M. 2021. Weierstrassian Levy walks are a by-product of crawling. European Physical Journal E. 44, p. 96. https://doi.org/10.1140/epje/s10189-021-00100-2

A case study on the effects of data temporal resolution on the simulation of water flux extremes using a process-based model at the grassland field scale

A - Papers appearing in refereed journals

Wu, L., Curceac, S., Atkinson, Peter, Milne, A. E. and Harris, P. 2021. A case study on the effects of data temporal resolution on the simulation of water flux extremes using a process-based model at the grassland field scale. Agricultural Water Management. 255, p. 107049. https://doi.org/10.1016/j.agwat.2021.107049

Loss of mechanical stiffness and the emergence of Lévy walks in active T cells

A - Papers appearing in refereed journals

Reynolds, A. M. 2021. Loss of mechanical stiffness and the emergence of Lévy walks in active T cells. Physics Letters A. 408 (27 Aug), p. 127507. https://doi.org/10.1016/j.physleta.2021.127507

Metabolic fluxes for nutritional flexibility of Mycobacterium tuberculosis

A - Papers appearing in refereed journals

Borah, K., Mendum, T. A., Hawkins, N. D., Ward, J. L., Beale, M. H., Larrouy-Maumus, G., Bhatt, A., Moulin, M., Haertlein, M., Strohmeier, G., Pichler, H., Forsyth, V. T., Noack, S., Goulding, C. V., McFadden, J. and Beste, D. J. V. 2021. Metabolic fluxes for nutritional flexibility of Mycobacterium tuberculosis. Molecular systems biology. 17 (5), p. e10280. https://doi.org/10.15252/msb.202110280

Cytotoxic activity of actinomycetes Nocardia sp. and Nocardiopsis sp. associated with marine sponge Amphimedon sp.

A - Papers appearing in refereed journals

Shady, N. H., Tawfike, A., Yahia, R., Fouad, M. A., Brachmann, A. O. and Piel, J. 2021. Cytotoxic activity of actinomycetes Nocardia sp. and Nocardiopsis sp. associated with marine sponge Amphimedon sp. Natural Product Research. https://doi.org/10.1080/14786419.2021.1931865

Subcellular dynamics studies of iron reveal how tissue-specific distribution patterns are established in developing wheat grains

A - Papers appearing in refereed journals

Sheraz, S., Wan, Y., Venter, E., Verma, S. K., Xiong, Q., Waites, J., Connorton, J. M, Shewry, P. R., Moore, K. L., and Balk, J 2021. Subcellular dynamics studies of iron reveal how tissue-specific distribution patterns are established in developing wheat grains. New Phytologist. 231 (4), pp. 1644-1657. https://doi.org/10.1111/nph.17440

Metabolic profling of cytotoxic metabolites from five Tabebuia species supported by molecular correlation analysis

A - Papers appearing in refereed journals

El-Hawary, S. S., Mohammed, R., Tawfike, A., AbouZid, S. F., Taher, M. A., Abdelmohsen, U. R. and Amin, E. 2021. Metabolic profling of cytotoxic metabolites from five Tabebuia species supported by molecular correlation analysis. Scientific Reports. 11, p. 8405. https://doi.org/10.1038/s41598-021-87695-w

The grain mineral composition of barley, oat and wheat on soils with pH and soil phosphorus gradients

A - Papers appearing in refereed journals

Jordan-Meille, L., Holland, J. E., McGrath, S. P., Glendining, M. J., Thomas, C. L. and Haefele, S. M. 2021. The grain mineral composition of barley, oat and wheat on soils with pH and soil phosphorus gradients. European Journal of Agronomy. 126, p. 126281. https://doi.org/10.1016/j.eja.2021.126281

Corrigendum to “Using a meta-analysis approach to understand complexity in soil biodiversity and phosphorus acquisition in plants” [Soil Biol. Biochem. 142 (2020) 107695]

A - Papers appearing in refereed journals

Mezeli, M. M., Page, S., George, T. S., Neilson, R., Mead, A., Blackwell, M. S. A. and Haygarth, P. M. 2021. Corrigendum to “Using a meta-analysis approach to understand complexity in soil biodiversity and phosphorus acquisition in plants” [Soil Biol. Biochem. 142 (2020) 107695]. Soil Biology and Biochemistry. 157, p. 108145. https://doi.org/10.1016/j.soilbio.2021.108145

Harmonic radar tracking reveals that honeybee drones navigate between multiple aerial leks

A - Papers appearing in refereed journals

Woodgate, J. L., Makinson, J. C., Rossi, N., Reynolds, A. M., Rawlings, C. J. and Chittka, L. 2021. Harmonic radar tracking reveals that honeybee drones navigate between multiple aerial leks. iScience. 24 (6), p. 102499. https://doi.org/10.1016/j.isci.2021.102499

Identification and Expression of Secreted In Xylem Pathogenicity Genes in Fusarium oxysporum f. sp. pisi

A - Papers appearing in refereed journals

Jenkins, S., Taylor, A., Jackson, A. C., Armitage, A. D., Bates, H. J., Mead, A., Harrison, R. J. and Clarkson, J. P. 2021. Identification and Expression of Secreted In Xylem Pathogenicity Genes in Fusarium oxysporum f. sp. pisi. Frontiers in Microbiology. 12, p. 593140. https://doi.org/10.3389/fmicb.2021.593140

Cerebrospinal fluid proteome shows disrupted neuronal development in multiple sclerosis

A - Papers appearing in refereed journals

Mosleth, E. F., Vedeler, C. A., Liland, K. H., Mcleod, A., Bringeland, G. H., Kroondijk, L., Berven, F. S., Lysenko, A., Rawlings, C. J., Eid, K. E-H., Opsahl, J. A., Gjertsen, B. T., Myhr, K-M. and Gavasso, S. 2021. Cerebrospinal fluid proteome shows disrupted neuronal development in multiple sclerosis. Scientific Reports. 11, p. 4087. https://doi.org/10.1038/s41598-021-82388-w

Optimising storage conditions and processing of sheep urine prior to subsequent nitrogen-cycle and gaseous emission measurements from urine patches

A - Papers appearing in refereed journals

Charteris, A., Marsden, K. A., Evans, J., Barrat, H., Loick, N., Jones, D. L., Chadwick, D. R. and Cardenas, L. M. 2021. Optimising storage conditions and processing of sheep urine prior to subsequent nitrogen-cycle and gaseous emission measurements from urine patches. Scientific Reports. 11, p. 12116. https://doi.org/10.1038/s41598-021-91498-4

Contrasting Responses of Rhizosphere Bacterial, Fungal, Protist and Nematode Communities to Nitrogen Fertilisation and Crop Genotype in Field Grown Oilseed Rape (Brassica napus)

A - Papers appearing in refereed journals

Picot, E., Hale, C. C., Hilton, S., Teakle, G. R., Schafer, H., Huang, Y-J., Perryman, S. A. M., West, J. S. and Bending, G. D. 2021. Contrasting Responses of Rhizosphere Bacterial, Fungal, Protist and Nematode Communities to Nitrogen Fertilisation and Crop Genotype in Field Grown Oilseed Rape (Brassica napus). Frontiers in Sustainable Food Systems. 5 (article), p. 613269. https://doi.org/10.3389/fsufs.2021.613269

Agricultural intensification and climate change have increased the threat from weeds

A - Papers appearing in refereed journals

Storkey, J., Mead, A., Addy, J. and Macdonald, A. J. 2021. Agricultural intensification and climate change have increased the threat from weeds. Global Change Biology. 118 (2), p. e2002548117. https://doi.org/10.1111/gcb.15585

Plant Available Zinc Is Influenced by Landscape Position in the Amhara Region, Ethiopia

A - Papers appearing in refereed journals

Desta, M. K., Broadley, M. R., McGrath, S. P., Hernandez-Allica, J., Hassall, K. L., Gameda. S., Amede. T. and Haefele, S. M. 2021. Plant Available Zinc Is Influenced by Landscape Position in the Amhara Region, Ethiopia. Plants - Basel. 10 (2), p. 254. https://doi.org/10.3390/plants10020254

Scale-free movement patterns in termites emerge from social interactions and preferential attachments

A - Papers appearing in refereed journals

Paiva, L. R., Marins, A., Cristaldo, P. F., Ribeiro, D., Alves, S. G., Reynolds, A. M., DeSouza, O. and Miramontes, O. 2021. Scale-free movement patterns in termites emerge from social interactions and preferential attachments. Proceedings of the National Academy of Sciences of the United States of America - PNAS. 118 (20), p. e2004369118. https://doi.org/10.1073/pnas.2004369118

The metabolomic analysis of five Mentha species: cytotoxicity, anti-Helicobacter assessment, and the development of polymeric micelles for enhancing the anti-Helicobacter activity

A - Papers appearing in refereed journals

Bakr, R. O., Tawfike, A. F., El-Gizawy, H. A., Tawfik, N., Abdelmohsen, U. R., Abdelwahab, M. F., Alshareef, W. A., Fayez, S. M., El-Mancy, S. M. S., El-Fishawy, A. M., Abdelkawy, M. A. and Fayed, M. A. A. 2021. The metabolomic analysis of five Mentha species: cytotoxicity, anti-Helicobacter assessment, and the development of polymeric micelles for enhancing the anti-Helicobacter activity. RSC Advances. 11 (13), pp. 7318-7330. https://doi.org/10.1039/D0RA09334C

Exploring the Chemical Space of Macro- and Micro-Algae Using Comparative Metabolomics

A - Papers appearing in refereed journals

Jughes, A. H., Magot, F., Tawfike, A., Rad-Menendez, C., Thomas, N., Young, L. C., Stucchi, L., Carettoni, D., Stanley, M. S., Edrada-Ebel, R. and Duncan, K. R. 2021. Exploring the Chemical Space of Macro- and Micro-Algae Using Comparative Metabolomics. Microorganisms. 9 (2), p. 311. https://doi.org/10.3390/microorganisms9020311

Reproducing analysis of Sirius model simulations of wheat yields, 1892-2016

J - Computer programs

Addy, J., Semenov, M. A. and Mead, A. 2021. Reproducing analysis of Sirius model simulations of wheat yields, 1892-2016.

Simulated wheat yields from Sirius, 1892-2016

N - Datasets

Addy, J., Semenov, M. A. and Mead, A. 2021. Simulated wheat yields from Sirius, 1892-2016.

An equation of state for insect swarms

A - Papers appearing in refereed journals

Sinhuber, M., Van der Vaart, K., Yenchia, F., Reynolds, A. M. and Ouellette, N.T. 2021. An equation of state for insect swarms. Scientific Reports. 11 (3773). https://doi.org/10.1038/s41598-021-83303-z