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Dr. Jens M. H. Thomas
Dr. Jens M. H. Thomas
Post-doctoral researcher, Computational Biology, Liverpool University
Verified email at liv.ac.uk
Title
Cited by
Cited by
Year
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
5692005
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
1552023
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
902014
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
642008
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
542011
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
532011
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
462014
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
422018
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
322018
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
272015
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
252015
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
212022
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
182019
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
172018
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
162022
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
162022
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
162018
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
152016
ConKit: a python interface to contact predictions
F Simkovic, JMH Thomas, DJ Rigden
Bioinformatics 33 (14), 2209-2211, 2017
142017
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
132020
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