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Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

preprint
submitted on 20.08.2020, 18:58 and posted on 21.08.2020, 13:08 by Anuradha Pallipurath, Francesco Civati, Jonathan Skelton, Dean Keeble, Clare Crowley, Mary-Ellen Crowley, Patrick McArdle, Andrea Erxleben
X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H2O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

Funding

Synthesis and Solid State Pharmaceutical Centre (SSPC)

Science Foundation Ireland

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Future Continuous Manufacturing and Advanced Crystallisation Research Hub

Engineering and Physical Sciences Research Council

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MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Engineering and Physical Sciences Research Council

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HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

Engineering and Physical Sciences Research Council

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History

Email Address of Submitting Author

a.r.pallipurath@leeds.ac.uk

Institution

University of Leeds

Country

UK

ORCID For Submitting Author

0000-0002-9778-5160

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Manuscript + ESI Version 1.

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