Dr. Jens M. H. Thomas
Dr. Jens M. H. Thomas
Post-doctoral researcher, Computational Biology, Liverpool University
確認したメール アドレス: liv.ac.uk
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
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
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
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), 1-27, 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
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), 1-12, 2011
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
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
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
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
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
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
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
Large scale electronic structure calculations in the study of the condensed phase
HJJ Van Dam, MF Guest, P Sherwood, JMH Thomas, JH van Lenthe, ...
Journal of Molecular Structure: THEOCHEM 771 (1-3), 33-41, 2006
ConKit: a python interface to contact predictions
F Simkovic, JMH Thomas, DJ Rigden
Bioinformatics 33 (14), 2209-2211, 2017
Novel self-assembled 2D networks based on zinc metal ion co-ordination: synthesis and comparative study with 3D networks
D Rajwar, X Liu, ZB Lim, SJ Cho, S Chen, JMH Thomas, A Trewin, ...
RSC Advances 4 (34), 17680-17693, 2014
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
Structure and Properties of a Nanoporous Supercapacitor
P Fayon, JMH Thomas, A Trewin
The Journal of Physical Chemistry C 120 (45), 25880-25891, 2016
Science carried out as part of the NW-GRID project using the eMinerals infrastructure
JMH Thomas, RP Tyer, RJ Allan, MT Dove, KF Austen, AM Walker, ...
Proc. UK e-Science All Hands Meeting, 220-227, 2007
Extending the scope of coiled-coil crystal structure solution by AMPLE through improved ab initio modelling
JMH Thomas, RM Keegan, DJ Rigden, OR Davies
Acta Crystallographica Section D: Structural Biology 76 (3), 272-284, 2020
論文 1–20