| The GAMESS-UK electronic structure package: algorithms, developments and applications MF Guest*, IJ Bush, HJJ Van Dam, P Sherwood, JMH Thomas, ... Molecular Physics 103 (6-8), 719-747, 2005 | 570 | 2005 |
| The CCP4 suite: integrative software for macromolecular crystallography J Agirre, M Atanasova, H Bagdonas, CB Ballard, A Baslé, ... Acta Crystallographica Section D: Structural Biology 79 (6), 449-461, 2023 | 198 | 2023 |
| Crystal structure of the Nipah virus phosphoprotein tetramerization domain JF Bruhn, KC Barnett, J Bibby, JMH Thomas, RM Keegan, DJ Rigden, ... Journal of virology 88 (1), 758-762, 2014 | 93 | 2014 |
| Electron delocalization in the metallabenzenes: A computational analysis of ring currents G Periyasamy, NA Burton, IH Hillier, JMH Thomas The Journal of Physical Chemistry A 112 (26), 5960-5972, 2008 | 64 | 2008 |
| The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age S Adams, P de Castro, P Echenique, J Estrada, MD Hanwell, ... Journal of cheminformatics 3, 1-27, 2011 | 55 | 2011 |
| The semantics of Chemical Markup Language (CML): dictionaries and conventions P Murray-Rust, JA Townsend, SE Adams, W Phadungsukanan, J Thomas Journal of cheminformatics 3, 1-12, 2011 | 52 | 2011 |
| Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials JMH Thomas, A Trewin The Journal of Physical Chemistry C 118 (34), 19712-19722, 2014 | 50 | 2014 |
| Recent developments in MrBUMP: better search-model preparation, graphical interaction with search models, and solution improvement and assessment RM Keegan, SJ McNicholas, JMH Thomas, AJ Simpkin, F Simkovic, ... Acta Crystallographica Section D: Structural Biology 74 (3), 167-182, 2018 | 45 | 2018 |
| CCP4 Cloud for structure determination and project management in macromolecular crystallography E Krissinel, AA Lebedev, V Uski, CB Ballard, RM Keegan, O Kovalevskiy, ... Acta Crystallographica Section D: Structural Biology 78 (9), 1079-1089, 2022 | 33 | 2022 |
| SIMBAD: a sequence‐independent molecular‐replacement pipeline AJ Simpkin, F Simkovic, JMH Thomas, M Savko, A Lebedev, V Uski, ... Acta Crystallographica Section D 74 (7), 595-605, 2018 | 31 | 2018 |
| Routine phasing of coiled-coil protein crystal structures with AMPLE JMH Thomas, RM Keegan, J Bibby, MD Winn, O Mayans, DJ Rigden IUCrJ 2 (2), 198-206, 2015 | 28 | 2015 |
| Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models RM Keegan, J Bibby, J Thomas, D Xu, Y Zhang, O Mayans, MD Winn, ... Acta Crystallographica Section D: Biological Crystallography 71 (2), 338-343, 2015 | 28 | 2015 |
| Molecular replacement using structure predictions from databases AJ Simpkin, JMH Thomas, F Simkovic, RM Keegan, DJ Rigden Acta Crystallographica Section D: Structural Biology 75 (12), 1051-1062, 2019 | 20 | 2019 |
| Ensembles generated from crystal structures of single distant homologues solve challenging molecular-replacement cases in AMPLE DJ Rigden, JMH Thomas, F Simkovic, A Simpkin, MD Winn, O Mayans, ... Acta Crystallographica Section D: Structural Biology 74 (3), 183-193, 2018 | 19 | 2018 |
| How High Is High Enough? Assessing Financial Risk for Vertical Farms Using Imprecise Probability NGG Francis J. Baumont de Oliveira,Scott Ferson,Ronald A. D. Dyer,Jens M. H ... Sustainability 14 (9), 5676, 2022 | 18 | 2022 |
| MrParse: finding homologues in the PDB and the EBI AlphaFold database for molecular replacement and more AJ Simpkin, JMH Thomas, RM Keegan, DJ Rigden Acta Crystallographica Section D: Structural Biology 78 (5), 553-559, 2022 | 17 | 2022 |
| Large scale ab initio modelling of structurally uncharacterized antimicrobial peptides reveals known and novel folds M Kozic, SJ Fox, JM Thomas, CS Verma, DJ Rigden Proteins: Structure, Function, and Bioinformatics, 2018 | 16 | 2018 |
| Residue contacts predicted by evolutionary covariance extend the application of ab initio molecular replacement to larger and more challenging protein folds F Simkovic, JMH Thomas, RM Keegan, MD Winn, O Mayans, DJ Rigden IUCrJ 3 (4), 259-270, 2016 | 15 | 2016 |
| Artificial Synthesis of Conjugated Microporous Polymers via Sonogashira–Hagihara Coupling JMH Thomas, C Mollart, L Turner, P Heasman, P Fayon, A Trewin The Journal of Physical Chemistry B 124 (33), 7318-7326, 2020 | 13 | 2020 |
| ConKit: a python interface to contact predictions F Simkovic, JMH Thomas, DJ Rigden Bioinformatics 33 (14), 2209-2211, 2017 | 13 | 2017 |
