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

Anuradha Pallipurath; Francesco Civati; Jonathan Skelton; Dean Keeble; Clare Crowley; Mary-Ellen Crowley; Patrick McArdle; Andrea Erxleben

doi:10.26434/chemrxiv.12837524.v1

Organic Chemistry

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

21 August 2020, Version 1

Working Paper

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This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

X-ray pair distribution function analysis

Host-guest interaction

hydrates form

diflunisal

Supplementary materials

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Title

Diflunisal Hydrate ESI ChemRxiv V1

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