Metal-based gels: Synthesis, properties, and applications (2023)
Journal Article
Picci, G., Caltagirone, C., Garau, A., Lippolis, V., Milia, J., & Steed, J. W. (2023). Metal-based gels: Synthesis, properties, and applications. Coordination Chemistry Reviews, 492, https://doi.org/10.1016/j.ccr.2023.215225

This review covers various aspects of recent developments on the design, the synthesis, the characterization of gels that: (i) are formed in the presence of metal ions (metallogels); (ii) are based on coordination complexes as gelators. Particular at... Read More about Metal-based gels: Synthesis, properties, and applications.

Independent Membrane Binding Properties of the Caspase Generated Fragments of the Beaded Filament Structural Protein 1 (BFSP1) Involves an Amphipathic Helix (2023)
Journal Article
Jarrin, M., Kalligeraki, A. A., Uwineza, A., Cawood, C. S., Brown, A. P., Ward, E. N., …Quinlan, R. A. (2023). Independent Membrane Binding Properties of the Caspase Generated Fragments of the Beaded Filament Structural Protein 1 (BFSP1) Involves an Amphipathic Helix. Cells, https://doi.org/10.3390/cells12121580

Background: BFSP1 (beaded filament structural protein 1) is a plasma membrane, Aqua- 21 porin 0 (AQP0/MIP)-associated intermediate filament protein expressed in the eye lens. BFSP1 is 22 myristoylated, a post-translation modification that requires ca... Read More about Independent Membrane Binding Properties of the Caspase Generated Fragments of the Beaded Filament Structural Protein 1 (BFSP1) Involves an Amphipathic Helix.

A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces (2023)
Journal Article
Hendrikse, R., Amador, C., & Wilson, M. R. (2023). A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces. Soft Matter, 19(20), 3590-3604. https://doi.org/10.1039/d3sm00276d

In this article, we present a general parametrisation scheme for many-body dissipative particle dynamics (MDPD). The scheme is based on matching model components to experimental surface tensions and chemical potentials. This allows us to obtain the c... Read More about A many-body dissipative particle dynamics parametrisation scheme to study behaviour at air–water interfaces.

Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation (2023)
Journal Article
Potter, T. D., Haywood, N., Teixeira, A., Hodges, G., Barrett, E. L., & Miller, M. A. (2023). Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation. Environmental Science: Processes & Impacts, 1082-1093. https://doi.org/10.1039/d3em00081h

Membrane–water partitioning is an important physical property for the assessment of bioaccumulation and environmental impact. Here, we advance simulation methodology for predicting the partitioning of small molecules into lipid membranes and compare... Read More about Partitioning into phosphatidylcholine-cholesterol membranes: liposome measurements, coarse-grained simulations, and implications for bioaccumulation.

Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model (2023)
Journal Article
Gray, S. J., Walker, M., Hendrikse, R., & Wilson, M. R. (2023). Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model. Soft Matter, 19(17), 3092-3103. https://doi.org/10.1039/d2sm01641a

Dissipative particle dynamics (DPD) provides a powerful coarse-grained simulation technique for the study of a wide range of soft matter systems. Here, we investigate the transferability of DPD models to the prediction of anionic surfactant phase dia... Read More about Investigating anionic surfactant phase diagrams using dissipative particle dynamics: development of a transferable model.

Conglomerate Crystallization in the Cambridge Structural Database (2020–2021) (2023)
Journal Article
Walsh, M. P., Barclay, J. A., Begg, C. S., Xuan, J., & Kitching, M. O. (2023). Conglomerate Crystallization in the Cambridge Structural Database (2020–2021). Crystal Growth and Design, 23(4), 2837-2837. https://doi.org/10.1021/acs.cgd.3c00019

Conglomerate crystals are materials capable of undergoing spontaneous resolution and were responsible for the discovery of molecular chirality. Their relevance to modern chemical and crystallographic sciences has been hindered by the difficulty in id... Read More about Conglomerate Crystallization in the Cambridge Structural Database (2020–2021).

Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB (2023)
Journal Article
Wilson, M. R., & Yu, G. (2023). Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB. Crystals, 13(3), https://doi.org/10.3390/cryst13030502

In recent years, a number of achiral liquid crystal dimer molecules have been shown to exhibit nematic–nematic phase transitions. The lower temperature phase has been identified as the NTB phase, which demonstrates emergent chirality in the spontaneo... Read More about Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB.

Control of Dynamic sp3-C Stereochemistry (2023)
Journal Article
Bismillah, A., Johnson, T., Hussein, B., Turley, A., Saha, P., Wong, H., …McGonigal, P. (2023). Control of Dynamic sp3-C Stereochemistry. Nature Chemistry, 15(5), 615-624. https://doi.org/10.1038/s41557-023-01156-7

Stereogenic sp3-hybridized carbon centres are fundamental building blocks of chiral molecules. Unlike dynamic stereogenic motifs, such as sp3-nitrogen centres or atropisomeric biaryls, sp3-carbon centres are usually fixed, requiring intermolecular re... Read More about Control of Dynamic sp3-C Stereochemistry.

Rupturing aromaticity by periphery overcrowding (2023)
Journal Article
Saha, P. K., Mallick, A., Turley, A. T., Bismillah, A. N., Danos, A., Monkman, A. P., …McGonigal, P. R. (2023). Rupturing aromaticity by periphery overcrowding. Nature Chemistry, 15(4), 516-525. https://doi.org/10.1038/s41557-023-01149-6

The balance between strain relief and aromatic stabilization dictates the form and function of non-planar π-aromatics. Overcrowded systems are known to undergo geometric deformations, but the energetically favourable π-electron delocalization of thei... Read More about Rupturing aromaticity by periphery overcrowding.

Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical (2023)
Journal Article
Andrews, J. L., Yufit, D. S., McCabe, J. F., Fox, M. A., & Steed, J. W. (2023). Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical. Crystal Growth and Design, 23(4), 2628-2633. https://doi.org/10.1021/acs.cgd.2c01464

A porous, nonsolvated polymorph of the voltage-gated sodium channel blocker mexiletine hydrochloride absorbs iodine vapor to give a pharmaceutical cocrystal incorporating an I2Cl– anion that forms a halogen−π interaction with the mexiletine cations.... Read More about Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical.

Aided- and self-assembly of the liquid crystalline nanoparticles in bulk and in solution: computer simulation studies (2023)
Journal Article
Slyusarchuk, A., Yaremchuk, D., Lintuovori, J., Wilson, M., Grenzer, M., Sokolowski, S., & Ilnytskyi, J. (2023). Aided- and self-assembly of the liquid crystalline nanoparticles in bulk and in solution: computer simulation studies. Liquid Crystals, 50(1), 74-97. https://doi.org/10.1080/02678292.2023.2169872

We review computer simulation studies of aided and self-assembly of nanoparticles that are decorated with liquid crystalline (mesogenic) ligands, termed hereafter as liquid crystalline nanoparticles (LCNPs). In bulk, LCNPs self-assemble into ordered... Read More about Aided- and self-assembly of the liquid crystalline nanoparticles in bulk and in solution: computer simulation studies.

In Situ Self‐Assembly of Nanoscale Particles into Macroscale Ordered Monolayers with Enhanced Memory Performance (2022)
Journal Article
Li, W., Sun, K., Yang, L., Mao, X., Deng, S., Jiang, H., …Zhu, J. (2023). In Situ Self‐Assembly of Nanoscale Particles into Macroscale Ordered Monolayers with Enhanced Memory Performance. Small, 29(11), Article 2207468. https://doi.org/10.1002/smll.202207468

In situ fabrication of macroscale ordered monolayers of nanoparticles (NPs) on targeted substrates is highly desirable for precision electronic and optical devices, while it remains a great challenge. In this study, a solution is provided to address... Read More about In Situ Self‐Assembly of Nanoscale Particles into Macroscale Ordered Monolayers with Enhanced Memory Performance.

Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media (2022)
Journal Article
Torres-Moya, I., Sánchez, A., Saikia, B., Yufit, D. S., Prieto, P., Carrillo, J. R., & Steed, J. W. (2022). Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media. Gels, 9(1), Article 26. https://doi.org/10.3390/gels9010026

Three simple bisamide derivatives (G1, G2 and G3) with different structural modifications were synthesized with easy synthetic procedures in order to test their gel behaviour. The outcomes showed that hydrogen bonding was essential in gel formation;... Read More about Highly Thermally Resistant Bisamide Gelators as Pharmaceutical Crystallization Media.

Structured ternary fluids as nanocrystal incubators for enhanced crystallization control (2022)
Journal Article
Maunder, J., Aguilar, J., Hodgkinson, P., & Cooper, S. (2022). Structured ternary fluids as nanocrystal incubators for enhanced crystallization control. Chemical Science, 13(44), 13132-13140. https://doi.org/10.1039/d2sc04413g

In crystallization from solution, a ubiquitous process in both industry and the natural world, nucleation is usually the rate-determining step, followed by faster crystal growth. Consequently, crystals typically exist in the nm-size range for such li... Read More about Structured ternary fluids as nanocrystal incubators for enhanced crystallization control.

Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride (2022)
Journal Article
Andrews, J. L., Kennedy, S. R., Yufit, D. S., McCabe, J. F., & Steed, J. W. (2022). Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride. Crystal Growth and Design, 22(11), 6775-6785. https://doi.org/10.1021/acs.cgd.2c00925

We report an approach to obtain drug-mimetic supramolecular gelators, which are capable of stabilizing metastable polymorphs of the pharmaceutical salt mexiletine hydrochloride, a highly polymorphic antiarrhythmic drug. Solution-phase screening led t... Read More about Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient─Mexiletine Hydrochloride.

The influence of ambient cure chemistry and stoichiometry on epoxy coating surfaces (2022)
Journal Article
Bannister, C., Guy, A., Mihaylova, R., Orgill, J., Burg, S. L., Parnell, A., & Thompson, R. L. (2022). The influence of ambient cure chemistry and stoichiometry on epoxy coating surfaces. RSC Advances, 12(44), 28746-28754. https://doi.org/10.1039/d2ra05067f

The surface properties of epoxy resin coatings influence their function as substrates for subsequent coats. Variation in ambient cure conditions (temperature and relative humidity, RH), stoichiometry (ratio of epoxy: amine) and delay time between epo... Read More about The influence of ambient cure chemistry and stoichiometry on epoxy coating surfaces.

Molecular clusters in confined spaces (2022)
Journal Article
Braschinsky, A., & Steed, J. W. (2022). Molecular clusters in confined spaces. Coordination Chemistry Reviews, 473, https://doi.org/10.1016/j.ccr.2022.214840

Confinement chemistry is a growing field with many potential applications in the synthetic, catalytic and especially pharmaceutical industries. Confinement of materials can reveal novel properties as compared to their bulk. They can also give insight... Read More about Molecular clusters in confined spaces.

Identifying a Hidden Conglomerate Chiral Pool in the CSD (2022)
Journal Article
Walsh, M. P., Barclay, J. A., Begg, C. S., Xuan, J., Johnson, N. T., Cole, J. C., & Kitching, M. O. (2022). Identifying a Hidden Conglomerate Chiral Pool in the CSD. JACS Au, 2(10), 2235-2250. https://doi.org/10.1021/jacsau.2c00394

Conglomerate crystallization is the spontaneous generation of individually enantioenriched crystals from a nonenantioenriched material. This behavior is responsible for spontaneous resolution and the discovery of molecular chirality by Pasteur. The p... Read More about Identifying a Hidden Conglomerate Chiral Pool in the CSD.

Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care (2022)
Journal Article
Chambers, L. I., Yufit, D. S., Musa, O. M., & Steed, J. W. (2022). Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care. Crystal Growth and Design, 22(10), 6190-6200. https://doi.org/10.1021/acs.cgd.2c00753

A hair care mixture formed from a gluconamide derivative and 3-hydroxypropyl ammonium gluconate is known to strengthen hair fibers; however, the mechanism by which the mixture affects hair is unknown. To give insight into the aggregation of the targe... Read More about Understanding the Interaction of Gluconamides and Gluconates with Amino Acids in Hair Care.

Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine (2022)
Journal Article
Hall, A. V., Gostick, I. E., Yufit, D. S., Marchant, G. Y., Kirubakaran, P., Madu, S. J., …Steed, J. W. (2022). Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine. Crystal Growth and Design, 22(10), 6262-6266. https://doi.org/10.1021/acs.cgd.2c00843

Miltefosine is a repurposed anticancer drug and currently the only orally administered drug approved to treat the neglected tropical disease leishmaniasis. Miltefosine is hygroscopic and must be stored at subzero temperatures. In this work, we report... Read More about Integral Role of Water in the Solid-State Behavior of the Antileishmanial Drug Miltefosine.