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Dataset: CSP-generated crystal structures of chlorpropamide

Dataset: CSP-generated crystal structures of chlorpropamide
Dataset: CSP-generated crystal structures of chlorpropamide
Dataset in support of the journal article 'Pushing technique boundaries to probe conformational polymorphism' to be published in Crystal Growth and Design This dataset contains: Crystal structures of the flexible drug molecule chlorpropamide, generated using computational crystal structure prediction methods designed for flexible molecular species. Set contains both the intermediate, less-accurately-ranked structures and the smaller, final population set of structures optimised using density functional theory (DFT).
crystal structure prediction, chlorpropamide, computational chemistry, polymorphism, density functional theory, force field, molecular flexibility
University of Southampton
Taylor, Christopher
95bebf3a-a98a-453c-acb6-aebc451bd5a8
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Taylor, Christopher
95bebf3a-a98a-453c-acb6-aebc451bd5a8
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

Taylor, Christopher and Day, Graeme (2023) Dataset: CSP-generated crystal structures of chlorpropamide. University of Southampton doi:10.5258/SOTON/D2604 [Dataset]

Record type: Dataset

Abstract

Dataset in support of the journal article 'Pushing technique boundaries to probe conformational polymorphism' to be published in Crystal Growth and Design This dataset contains: Crystal structures of the flexible drug molecule chlorpropamide, generated using computational crystal structure prediction methods designed for flexible molecular species. Set contains both the intermediate, less-accurately-ranked structures and the smaller, final population set of structures optimised using density functional theory (DFT).

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README.txt - Dataset
Available under License Creative Commons Attribution.
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Archive
CPA_CSP_final_structures.zip - Dataset
Available under License Creative Commons Attribution.
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Archive
CPA_CSP_intermed_structures.zip - Dataset
Available under License Creative Commons Attribution.
Download (18MB)

More information

Published date: 20 April 2023
Keywords: crystal structure prediction, chlorpropamide, computational chemistry, polymorphism, density functional theory, force field, molecular flexibility

Identifiers

Local EPrints ID: 481051
URI: http://eprints.soton.ac.uk/id/eprint/481051
DOI: doi:10.5258/SOTON/D2604
PURE UUID: 955a0914-3cfd-44d1-a404-83b07cdc1d46
ORCID for Christopher Taylor: ORCID iD orcid.org/0000-0001-9465-5742
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 15 Aug 2023 16:41
Last modified: 16 Aug 2023 01:44

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Contributors

Creator: Christopher Taylor ORCID iD
Creator: Graeme Day ORCID iD

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