Deliverables
in-situ crystallographic identification of crystal growth
The generation of sets of computer generated structures for the thermodynamically plausible possible new polymorphs of the moleculesSets of computer generated structures for the thermodynamically plausible possible new polymorphs of the molecules
Generation of a qualitative model of how to estimate whether a molecule is likely to have its polymorphic outcome affected by a high magnetic fieldQualitative model of how to estimate whether a molecule is likely to have its polymorphic outcome affected by a high magnetic field from the thermodynamic plausibility of putative polymorphs and diamagnetic susceptibilities. The rationalisation of the effect of magnetic field on morphology may be feasible.
Calculation of the estimated energy differences between polymorphsCalculation of the estimated energy differences between polymorphs.
Crystallography data from the synthesis and characterisation of pharmaceutical targets under fields of 1 T to 37 T, being passed to WP2 for refinement of modelling"Synthesise and characterise pharmaceutical targets under fields of 1 T to 37 T (Constant Deliverable M0 - M36). Crystallography results to be passed to WP2 for refining of modelling (Deliverable #1.1 - M12-M36)."
Annual report – Year 1Successful low-dose TEM imaging of organic crystals
Determination of the effect of magnetic field on structure
effect of magnetic field on structure
Electron crystallographic identification of the initial polymorph after a given synthesisDissemination and Exploitation Plan
Dissemination and Exploitation Plan: This deliverable will include the Consortium plan to allow third parties to access, exploit, reproduce and disseminate the data generated during the project (free of charge). These dissemination activities will be performed during the first and second reporting period and after the end of the project. It will also include an interim version of the exploitation plan. The main vectors of dissemination will be initially through the ‘usual channels’ of academic discourse and then later, through the creation and maintenance of intellectual property.
Produce initial reportProduce initial report and website at Month 2
Mechanistic study on crystal growth under high fieldMid-Term Project Management Report
Agenda and list of presentations delivered during Scientific Interim Review Meeting 2
Open Day/workshopScientific Review Meeting 3
Agenda and list of presentations delivered during scientific review meeting 3
Technical Action Check MeetingTechnical Action Check Meeting: Agenda and list of presentations delivered during Technical Meeting Action Check Meeting
Scientific Action Check Meeting 1Scientific Action Check Meeting 1: Agenda and list of presentations delivered during first Scientific Action Check Meeting 1
Data Management Plan: Report on consortium Data Management Plan finished, detailing what data the consortium will generate, whether and how it will be exploited or made accessible for verification and re-use, and how it will be curated and preserved. The Project Administrator and the leaders of each WP (PIs) will use the University of Bristol as the base for all data management in MagnaPharm. The University has invested over £2 million in a dedicated Research Data Storage Facility (RDSF), managed by the Advanced Computing Research Centre (ACRC). The data to be stored will encompass all documents (text, MS Word), spreadsheets; scanned laboratory notebooks, diaries; online questionnaires, transcripts or surveys; digital audio or video recordings; contents of an application (input, output, log files for analysis software, simulation, software, schemas); documented methodologies and workflows and records of standard operating procedures and protocols. The University will preserve and provide access to research data, beyond the duration of a research activity. In accordance with recent initiatives on free access to research practices and outcomes, ALL of the data lodged at the University of Bristol will be freely available in a fully Open Access model. This is with the exception of commercially sensitive material, which will be stored as ‘restricted’ and/or ‘controlled’.
Creation of a crystal ‘seed on demand’ service
Website: Creation of MagnaPharm professional project website and logo to serve as the information point of the project.
Publications
Author(s):
Jason Potticary, Michael P. Avery, Doug Mills, Simon R. Hall
Published in:
HardwareX, 2018, ISSN 2468-0672
Publisher:
Elsevier
DOI:
10.1016/j.ohx.2018.01.002
Author(s):
Hall, Charlie L.
Potticary, Jason
Sparkes, Hazel A.
Pridmore, Natalie E.
Hall, Simon R.
Published in:
Acta Crystallographica Section E, Issue Volume 74, Part 5, May 2018, 2018, Page(s) 678-681, ISSN 2056-9890
Publisher:
International Union of Crystallography
Author(s):
Paolo Lucaioli, Elisa Nauha, Ilaria Gimondi, Louise S. Price, Rui Guo, Luca Iuzzolino, Ishwar Singh, Matteo Salvalaglio, Sarah L. Price, Nicholas Blagden
Published in:
CrystEngComm, Issue 20/28, 2018, Page(s) 3971-3977, ISSN 1466-8033
Publisher:
Royal Society of Chemistry
DOI:
10.1039/c8ce00625c
Author(s):
Sarah L. Price
Published in:
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science, Issue 474/2217, 2018, Page(s) 20180351, ISSN 1364-5021
Publisher:
Royal Society of London
DOI:
10.1098/rspa.2018.0351
Author(s):
Stephen G. Sweeting, Charlie L. Hall, Jason Potticary, Natalie E. Pridmore, Stephen D. Warren, Matthew E. Cremeens, Gemma D. D'Ambruoso, Masaomi Matsumoto, Simon R. Hall
Published in:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Issue 76/1, 2020, Page(s) 13-17, ISSN 2052-5206
Publisher:
John Wiley and Sons Inc.
DOI:
10.1107/s2052520619015907
Author(s):
Rui Guo, M. Nadia Uddin, Louise S. Price, Sarah L. Price
Published in:
The Journal of Physical Chemistry A, 2020, ISSN 1089-5639
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpca.9b07104
Author(s):
Jennifer Cookman, Victoria Hamilton, Louise S. Price, Simon R. Hall, Ursel Bangert
Published in:
Nanoscale, 2020, ISSN 2040-3364
Publisher:
Royal Society of Chemistry
DOI:
10.1039/c9nr08126g
Author(s):
Jan Gerit Brandenburg, Jason Potticary, Hazel A. Sparkes, Sarah L. Price, Simon R. Hall
Published in:
The Journal of Physical Chemistry Letters, Issue 2017, 8, 2017, Page(s) 4319-4324, ISSN 1948-7185
Publisher:
American Chemical Society
DOI:
10.1021/acs.jpclett.7b01944
Intellectual Property Rights
Application/Publication number:
GB
1902284.7
Date:
2019-02-19
Application/Publication number:
GB
1902284.7
Date:
2019-02-19
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