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List of works by Jens Thomas

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The GAMESS-UK electronic structure package: algorithms, developments and applications

article
Crystal Structure of the Nipah Virus Phosphoprotein Tetramerization Domain

scientific article
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age

scientific article (publication date: 14 October 2011)
The semantics of Chemical Markup Language (CML): dictionaries and conventions

scientific article (publication date: 14 October 2011)
Routine phasing of coiled-coil protein crystal structures with AMPLE

scientific article
Exploring the speed and performance of molecular replacement with AMPLE using QUARK ab initio protein models.

scientific article
Recent developments in MrBUMP: better search-model preparation, graphical interaction with search models, and solution improvement and assessment.

scientific article published on 6 March 2018
Electron delocalization in the metallabenzenes: a computational analysis of ring currents

scientific article published on 11 June 2008
SIMBAD: a sequence-independent molecular-replacement pipeline

scientific article published on 08 June 2018
Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials

article by Jens Thomas & Abbie Trewin published 14 August 2014 in Journal of Physical Chemistry C
Ensembles generated from crystal structures of single distant homologues solve challenging molecular-replacement cases in AMPLE.

scientific article published on 2 March 2018
Large scale ab initio modelling of structurally uncharacterized antimicrobial peptides reveals known and novel folds

scientific article published in February 2018
ConKit: a python interface to contact predictions

scientific article
Novel self-assembled 2D networks based on zinc metal ion co-ordination: synthesis and comparative study with 3D networks

article
Approaches to ab initio molecular replacement of α-helical transmembrane proteins.

scientific article published on 22 November 2017
Extending the scope of coiled-coil crystal structure solution by AMPLE through improved ab initio modelling

scientific article published on 25 February 2020
The <i>CCP</i>4 suite: integrative software for macromolecular crystallography

scientific article published in 2023
Using Phaser and ensembles to improve the performance of SIMBAD

scientific article published on 01 January 2020

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