Halogen and Hydrogen Bonding in Povidone-Iodine and Related Co-Phases (2017)
Journal Article
Goodwin, M. J., Steed, B. W., Yufit, D. S., Musa, O. M., Berry, D. J., & Steed, J. W. (2017). Halogen and Hydrogen Bonding in Povidone-Iodine and Related Co-Phases. Crystal Growth and Design, 17(10), 5552-5558. https://doi.org/10.1021/acs.cgd.7b01103

Povidone-iodine is a widely used antiseptic and on the World Health Organization’s List of Essential Medicines. We report the X-ray crystal structure of a two-monomer unit model compound showing that the structure of povidone-iodine comprises protona... Read More about Halogen and Hydrogen Bonding in Povidone-Iodine and Related Co-Phases.

Gelation by histidine-derived ureas (2017)
Journal Article
Coubrough, H. M., Jones, C. D., Yufit, D. S., & Steed, J. W. (2018). Gelation by histidine-derived ureas. Supramolecular Chemistry, 30(5-6), 384-394. https://doi.org/10.1080/10610278.2017.1376062

A series of l-histidine-derived monoureas are described which exhibit versatile organogelation peroperties when the substituent directly attached to the urea is an aliphatic group. Arylureas exhibit a tendency to bind chloride anion.

Flow-Assisted Synthesis: A Key Fragment of SR 142948A (2017)
Journal Article
Kitching, M. O., Dixon, O. E., Baumann, M., & Baxendale, I. R. (2017). Flow-Assisted Synthesis: A Key Fragment of SR 142948A. European Journal of Organic Chemistry, 2017(44), 6540-6553. https://doi.org/10.1002/ejoc.201700904

We report a series of multi-step flow operations to deliver an advanced hydrazine intermediate used in the assembly of the neurotensin modulator SR 142948A. Several new reactor configurations have enabled chemical transformations that would be otherw... Read More about Flow-Assisted Synthesis: A Key Fragment of SR 142948A.

Molecular Recognition-Mediated Transformation of Single-Chain Polymer Nanoparticles into Crosslinked Polymer Films (2017)
Journal Article
Mahon, C. S., McGurk, C. J., Watson, S. M., Fascione, M. A., Sakonsinsiri, C., Turnbull, W. B., & Fulton, D. A. (2017). Molecular Recognition-Mediated Transformation of Single-Chain Polymer Nanoparticles into Crosslinked Polymer Films. Angewandte Chemie International Edition, 56(42), 12913-12918. https://doi.org/10.1002/anie.201706379

We describe single‐chain polymer nanoparticles (SCNPs) possessing intramolecular dynamic covalent crosslinks that can transform into polymer films through a molecular recognition‐mediated crosslinking process. The SCNPs utilise molecular recognition... Read More about Molecular Recognition-Mediated Transformation of Single-Chain Polymer Nanoparticles into Crosslinked Polymer Films.

Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes (2017)
Journal Article
Robertson, B., Thompson, R. L., McLeish, T. C., & Robinson, I. (2017). Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes. Journal of Rheology, 61(5), 931-945. https://doi.org/10.1122/1.4995603

This paper describes the theoretical prediction, finite element simulation, and experimental studies of extrudate swell in monodisperse and bidisperse polystyrenes. We present a molecular approach to understanding extrudate swell using the tube-model... Read More about Theoretical prediction and experimental measurement of isothermal extrudate swell of monodisperse and bidisperse polystyrenes.

Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine (2017)
Journal Article
De Bo, G., Gall, M. A., Kitching, M. O., Kuschel, S., Leigh, D. A., Tetlow, D. J., & Ward, J. W. (2017). Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine. Journal of the American Chemical Society, 139(31), 10875-10879. https://doi.org/10.1021/jacs.7b05850

We report on the synthesis and operation of a three-barrier, rotaxane-based, artificial molecular machine capable of sequence-specific β-homo (β3) peptide synthesis. The machine utilizes nonproteinogenic β3-amino acids, a class of amino acids not gen... Read More about Sequence-Specific β-Peptide Synthesis by a Rotaxane-Based Molecular Machine.

Ink-Jet Printing of High-Molecular-Weight Polymers in Oil-in-Water Emulsions (2017)
Journal Article
Johns, A. S., & Bain, C. D. (2017). Ink-Jet Printing of High-Molecular-Weight Polymers in Oil-in-Water Emulsions. ACS Applied Materials and Interfaces, 9(27), 22918-22926. https://doi.org/10.1021/acsami.7b04454

Ink-jet printing of high-molecular-weight polymers is inhibited by the extensional elasticity of the polymer chains. This article describes how emulsions can be used to print high-molecular-weight polymers at much higher concentrations than is possib... Read More about Ink-Jet Printing of High-Molecular-Weight Polymers in Oil-in-Water Emulsions.

Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches (2017)
Journal Article
Potter, T. D., Tasche, J., Barrett, E. L., Walker, M., & Wilson, M. R. (2017). Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches. Liquid Crystals, 44(12-13), 1979-1989. https://doi.org/10.1080/02678292.2017.1342005

Two top-down coarse-grained molecular simulation models for a chromonic liquid crystal, 3,6,7,10,11-hexa-(1,4,7-trioxa-octyl)-triphenylene, are tested. We use an extension of the well-known MARTINI model and develop a new coarse-grained model based o... Read More about Development of new coarse-grained models for chromonic liquid crystals: insights from top-down approaches.

GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy (2017)
Journal Article
Aguilar, J. A., Belda, R., García-España, E., Morris, G. A., & Steed, J. W. (2017). GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy. Chemistry - A European Journal, 23(32), 7755-7760. https://doi.org/10.1002/chem.201700642

The self-assembling tendencies of guanosine-5'-monophosphate (GMP) can be drastically increased using polyamines, with potential applications in the production of biocompatible smart materials, as well as for the design of anti-tumoral drugs based on... Read More about GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy.

New Blatter-type radicals from a bench-stable carbene (2017)
Journal Article
Grant, J. A., Lu, Z., Tucker, D. E., Hockin, B. M., Yufit, D. S., Fox, M. A., …O'Donoghue, A. C. (2017). New Blatter-type radicals from a bench-stable carbene. Nature Communications, 8, Article 15088. https://doi.org/10.1038/ncomms15088

Stable benzotriazinyl radicals (Blatter’s radicals) recently attracted considerable interest as building blocks for functional materials. The existing strategies to derivatize Blatter’s radicals are limited, however, and synthetic routes are complex.... Read More about New Blatter-type radicals from a bench-stable carbene.

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites (2017)
Journal Article
Güryel, S., Walker, M., Geerlings, P., De Proft, F., & Wilson, M. (2017). Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites. Physical Chemistry Chemical Physics, 19, 12959-12969. https://doi.org/10.1039/c7cp01552f

The structure and morphology of three polymer/graphene nanocomposites have been studied using classical molecular dynamics (MD) simulations. The simulations use 10-monomer oligomeric chains of three polymers: polyethylene (PE), polystyrene (PS) and p... Read More about Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.

Supramolecular Materials (2017)
Journal Article
Amabilino, D. B., Smith, D. K., & Steed, J. W. (2017). Supramolecular Materials. Chemical Society Reviews, 46(9), 2404-2420. https://doi.org/10.1039/c7cs00163k

Molecular material properties depend upon the contacts between and the arrangement of the component parts, and therefore supramolecular chemistry has developed a highly important role in this area. This Tutorial Review, after briefly introducing the... Read More about Supramolecular Materials.

Hydration Behavior of Polylactam Clathrate Hydrate Inhibitors and Their Small-Molecule Model Compounds (2017)
Journal Article
Perrin, A., Goodwin, M. J., Musa, O. M., Berry, D. J., Corner, P., Edkins, K., …Steed, J. W. (2017). Hydration Behavior of Polylactam Clathrate Hydrate Inhibitors and Their Small-Molecule Model Compounds. Crystal Growth and Design, 17(6), 3236-3249. https://doi.org/10.1021/acs.cgd.7b00221

The solution hydration behavior of a series of lactam-based kinetic clathrate hydrate inhibitors (KHIs) has been studied in order to determine mechanistic insight into their KHI performance. IR and 1H NMR spectroscopic titration data were compared ac... Read More about Hydration Behavior of Polylactam Clathrate Hydrate Inhibitors and Their Small-Molecule Model Compounds.

Predicting Oligomer/Polymer Compatibility and its Impact on Nanoscale Segregation in Thin Films (2017)
Journal Article
Sabattié, E., Tasche, J., Wilson, M. R., Skoda, M. W., Hughes, A. V., Lindner, T., & Thompson, R. (2017). Predicting Oligomer/Polymer Compatibility and its Impact on Nanoscale Segregation in Thin Films. Soft Matter, 13(19), 3580-3591. https://doi.org/10.1039/c7sm00048k

Compatibility between oligomers and polymers was systematically assessed using differential scanning calorimetry (DSC) and correlated with similarity in saturation and solubility parameter. These measurements enabled validation of detailed volume of... Read More about Predicting Oligomer/Polymer Compatibility and its Impact on Nanoscale Segregation in Thin Films.

Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design (2017)
Journal Article
Berry, D. J., & Steed, J. W. (2017). Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design. Advanced Drug Delivery Reviews, 117, 3-24. https://doi.org/10.1016/j.addr.2017.03.003

As small molecule drugs become harder to develop and less cost effective for patient use, efficient strategies for their property improvement become increasingly important to global health initiatives. Improvements in the physical properties of Activ... Read More about Pharmaceutical cocrystals, salts and multicomponent systems; intermolecular interactions and property based design.

Understanding and controlling morphology evolution via DIO plasticization in PffBT4T-2OD/PC71BM devices (2017)
Journal Article
Zhang, Y., Parnell, A. J., Pontecchiani, F., Cooper, J. F., Thompson, R. L., Jones, R. A., …Bernardo, G. (2017). Understanding and controlling morphology evolution via DIO plasticization in PffBT4T-2OD/PC71BM devices. Scientific Reports, 7, Article 44269. https://doi.org/10.1038/srep44269

We demonstrate that the inclusion of a small amount of the co-solvent 1,8-diiodooctane in the preparation of a bulk-heterojunction photovoltaic device increases its power conversion efficiency by 20%, through a mechanism of transient plasticisation.... Read More about Understanding and controlling morphology evolution via DIO plasticization in PffBT4T-2OD/PC71BM devices.

High Pressure/Low Temperature Polymorphism in 2,6-Dimethylpyridine–Formic Acid Cocrystals (2017)
Journal Article
Lee, R., Yufit, D. S., Probert, M. R., & Steed, J. W. (2017). High Pressure/Low Temperature Polymorphism in 2,6-Dimethylpyridine–Formic Acid Cocrystals. Crystal Growth and Design, 17(4), 1647-1653. https://doi.org/10.1021/acs.cgd.6b01656

Five new cocrystals of 2,6-dimethylpyridine (DMP) with formic acid (FA) were crystallized by application of pressure in a diamond anvil cell and by in situ cryo-crystallization. Mixtures in ratios 1:1, 1:2, and 1:3 of DMP–FA have crystallized via bot... Read More about High Pressure/Low Temperature Polymorphism in 2,6-Dimethylpyridine–Formic Acid Cocrystals.

‘Soft’ electroactive particles and their interaction with lipid membranes. (2017)
Journal Article
Ntola, C., & Kataky, R. (2017). ‘Soft’ electroactive particles and their interaction with lipid membranes. Electrochemistry Communications, 77, 65-70. https://doi.org/10.1016/j.elecom.2017.02.017

Solid lipid nanoparticles (SLN) are widely used in pharmaceutical and cosmetic applications. SLN, incorporating approximately 105 ferrocene units, as core-enriched redox active nanoparticles, were used as a model for probing interactions with solid-s... Read More about ‘Soft’ electroactive particles and their interaction with lipid membranes..

Metal ‘turn-off’, anion ‘turn-on’ gelation cascade in pyridinylmethyl ureas (2017)
Journal Article
Offiler, C. A., Jones, C. D., & Steed, J. W. (2017). Metal ‘turn-off’, anion ‘turn-on’ gelation cascade in pyridinylmethyl ureas. Chemical Communications, 53(12), 2024-2027. https://doi.org/10.1039/c6cc09126a

Pyridinylmethyl ureas form strong gels in aromatic solvents. The gels are weakened or destroyed by addition of transition metal ions but gelation is recovered by adding bromide anions giving rise to a gel–sol–gel chemically triggered cascade.

Log D versus HPLC derived hydrophobicity: The development of predictive tools to aid in the rational design of bioactive peptoids (2017)
Journal Article
Bolt, H., Williams, C., Brooks, R., Zuckermann, R., Cobb, S., & Bromley, E. (2017). Log D versus HPLC derived hydrophobicity: The development of predictive tools to aid in the rational design of bioactive peptoids. Biopolymers, 108(4), Article e23014. https://doi.org/10.1002/bip.23014

Hydrophobicity has proven to be an extremely useful parameter in small molecule drug discovery programmes given that it can be used as a predictive tool to enable rational design. For larger molecules, including peptoids, where folding is possible, t... Read More about Log D versus HPLC derived hydrophobicity: The development of predictive tools to aid in the rational design of bioactive peptoids.