Modelling of MOF self-assembly, crystal growth and thin film formation

Publications

Pressure-induced symmetry changes in body-centred cubic zeolites

Auteurs: Antony Nearchou, Mero-Lee U. Cornelius, Zöe L. Jones, I. E. Collings, Stephen A. Wells, Paul R. Raithby, Asel Sartbaeva
Publié dans: Royal Society Open Science, Numéro 6/7, 2019, Page(s) 182158, ISSN 2054-5703
Éditeur: Royal Society of Chemistry
DOI: 10.1098/rsos.182158

Role of particle size and surface functionalisation on the flexibility behaviour of switchable metal-organic framework DUT-8(Ni)

Auteurs: Megan Thompson, Claire Hobday, Irene Senkovska, Volodymyr Bon, Sebastian Ehrling, Mariia Maliuta, Stefan Kaskel and Tina Düren
Publié dans: Journal of Materials Chemistry A, 2020, ISSN 2050-7496
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0ta07775e

Ultra-large supramolecular coordination cages composed of endohedral Archimedean and Platonic bodies

Auteurs: Kevin Byrne, Muhammad Zubair, Nianyong Zhu, Xiao-Ping Zhou, Daniel S. Fox, Hongzhou Zhang, Brendan Twamley, Matthew J. Lennox, Tina Düren, Wolfgang Schmitt
Publié dans: Nature Communications, Numéro 8, 2017, Page(s) 15268, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/ncomms15268

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling

Auteurs: Claire L. Hobday, Christopher H. Woodall, Matthew J. Lennox, Mungo Frost, Konstantin Kamenev, Tina Düren, Carole A. Morrison, Stephen A. Moggach
Publié dans: Nature Communications, Numéro 9/1, 2018, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-018-03878-6

Framework Isomerism: Highly Augmented Copper(II)-Paddlewheel--Based MOF with Unusual (3,4)-Net Topology

Auteurs: Nianyong Zhu, Debobroto Sensharma, Paul Wix, Matthew J. Lennox, Tina Düren, Wai-Yeung Wong, and Wolfgang Schmitt
Publié dans: European Journal of Inorganic Chemistry, Numéro 13-14, 2016, Page(s) 1939–1943, ISSN 1434-1948
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/ejic.201501194

Structure and function of L -threonine-3-dehydrogenase from the parasitic protozoan Trypanosoma brucei revealed by X-ray crystallography and geometric simulations

Auteurs: Eyram Adjogatse, Peter Erskine, Stephen A. Wells, John M. Kelly, Jonathan D. Wilden, A. W. Edith Chan, David Selwood, Alun Coker, Steve Wood, Jonathan B. Cooper
Publié dans: Acta Crystallographica Section D Structural Biology, Numéro 74/9, 2018, Page(s) 861-876, ISSN 2059-7983
Éditeur: Wiley
DOI: 10.1107/s2059798318009208

Exposing the Interplay Between Enzyme Turnover, Protein Dynamics, and the Membrane Environment in Monoamine Oxidase B

Auteurs: Hannah B. L. Jones, Rory M. Crean, Anna Mullen, Emanuele G. Kendrick, Steven D. Bull, Stephen A. Wells, David R. Carbery, Fraser MacMillan, Marc W. van der Kamp, Christopher R. Pudney
Publié dans: Biochemistry, Numéro 58/18, 2019, Page(s) 2362-2372, ISSN 0006-2960
Éditeur: American Chemical Society
DOI: 10.1021/acs.biochem.9b00213

Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations

Auteurs: Stephen A. Wells, Naomi F. Cessford, Nigel A. Seaton, Tina Düren
Publié dans: RSC Advances, Numéro 9/25, 2019, Page(s) 14382-14390, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9ra01504c

Thermal stability, storage and release of proteins with tailored fit in silica

Auteurs: Yun-Chu Chen, Tristan Smith, Robert H. Hicks, Aswin Doekhie, Francoise Koumanov, Stephen A. Wells, Karen J. Edler, Jean van den Elsen, Geoffrey D. Holman, Kevin J. Marchbank, Asel Sartbaeva
Publié dans: Scientific Reports, Numéro 7/1, 2017, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/srep46568

Defining the flexibility window in ordered aluminosilicate zeolites

Auteurs: Stephen A. Wells, Ka Ming Leung, Peter P. Edwards, Matt G. Tucker, Asel Sartbaeva
Publié dans: Royal Society Open Science, Numéro 4/9, 2017, Page(s) 170757, ISSN 2054-5703
Éditeur: Royal Society of Chemistry
DOI: 10.1098/rsos.170757

TCR‐induced alteration of primary MHC peptide anchor residue

Auteurs: Florian Madura, Pierre J. Rizkallah, Mateusz Legut, Christopher J. Holland, Anna Fuller, Anna Bulek, Andrea J. Schauenburg, Andrew Trimby, Jade R. Hopkins, Stephen A. Wells, Andrew Godkin, John J. Miles, Malkit Sami, Yi Li, Nathaniel Liddy, Bent K. Jakobsen, E. Joel Loveridge, David K. Cole, Andrew K. Sewell
Publié dans: European Journal of Immunology, 2019, ISSN 0014-2980
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/eji.201948085

Understanding CO 2 /CH 4 Separation in Pristine and Defective 2D MOF CuBDC Nanosheets via Nonequilibrium Molecular Dynamics

Auteurs: Merilent T. Kallo, Matthew J. Lennox
Publié dans: Langmuir, Numéro 36/45, 2020, Page(s) 13591-13600, ISSN 0743-7463
Éditeur: American Chemical Society
DOI: 10.1021/acs.langmuir.0c02434

Rigidity, normal modes and flexible motion of a SARS-CoV-2 (COVID-19) protease structure

Auteurs: Stephen A. Wells
Publié dans: 2020
Éditeur: biorxiv
DOI: 10.1101/2020.03.10.986190

Bayesian Screening: Multi-test Bayesian Optimization Applied to in silico Material Screening

Auteurs: James Hook, Calum Hand, Emma Whitfield
Publié dans: arXiv.org, 2020
Éditeur: Cornell University

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