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1. Supramolecular traps for highly phosphorylated inositol sources of phosphorus

   https://doi.org/10.1039/C9CC09321D  

   Pramanik, Subhamay ; Day, Victor W. ; Bowman-James, Kristin ( March 2020 , Chemical Communications)

   Structurally elusive inositol hexakisphosphates have been trapped in host–guest sandwiches between two picolinamide macrocycles that remain intact in solution, aided by hydrogen bonds and electrostatic interactions. This first report of macrocyclic complexes of inositol hexakisphosphates provides structural insight to significant biosources of phosphorus that impact the global phosphorus cycle. 

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2. Use of restrained molecular dynamics to predict the conformations of phosphorylated receiver domains in two-component signaling systems: Simulating Phosphorylated Receiver Domains

   https://doi.org/10.1002/prot.25207  

   Foster, Clay A. ; West, Ann H. ( January 2017 , Proteins: Structure, Function, and Bioinformatics)
3. Exploiting structural redundancy in q-space for improved EAP reconstruction from highly undersampled (k, q)-space in DMRI

   https://doi.org/10.1016/j.media.2019.02.014  

   Sun, Jiaqi ; Entezari, Alireza ; Vemuri, Baba C. ( May 2019 , Medical Image Analysis)
4. Structural correlations in highly asymmetric binary charged colloidal mixtures

   https://doi.org/10.1039/d2cp01343f  

   Allahyarov, Elshad ; Löwen, Hartmut ; Denton, Alan R. ( June 2022 , Physical Chemistry Chemical Physics)

   We explore structural correlations of strongly asymmetric mixtures of binary charged colloids within the primitive model of electrolytes considering large charge and size ratios of 10 and higher. Using computer simulations with explicit microions, we obtain the partial pair correlation functions between the like-charged colloidal macroions. Interestingly the big–small correlation peak amplitude is smaller than that of the big–big and small–small macroion correlation peaks, which is unfamiliar for additive repulsive interactions. Extracting optimal effective microion-averaged pair interactions between the macroions, we find that on top of non-additive Yukawa-like repulsions an additional shifted Gaussian attractive potential between the small macroions is needed to accurately reproduce their correct pair correlations. For small Coulomb couplings, the behavior is reproduced in a coarse-grained theory with microion-averaged effective interactions between the macroions. However, the accuracy of the theory deteriorates with increasing Coulomb coupling. We emphasize the relevance of entropic interactions exerted by the microions on the macroions. Our results are experimentally verifiable in binary mixtures of micron-sized colloids and like-charge nanoparticles. 

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5. Self-assembly of highly asymmetric, poly(ionic liquid)-rich diblock copolymers and the effects of simple structural modification on phase behaviour

   https://doi.org/10.1039/c8py01414k  

   May, Alyssa W. ; Shi, Zhangxing ; Wijayasekara, Dilanji B. ; Gin, Douglas L. ; Bailey, Travis S. ( February 2019 , Polymer Chemistry)

   null (Ed.)

   A series of thermally processable, phase-separating diblock copolymers made via sequential ATRP of styrene and styrenic ionic liquid (IL) monomers with various alkyl imidazolium substituents were synthesized to cover a wide range of volume fractions, most notably those on the IL-rich side of the phase diagram. Small-angle X-ray scattering (SAXS) analysis was used to confirm melt-state (and glassy state) phase behavior in which all four classic equilibrium diblock copolymer morphologies – body-centered cubic spheres (S BCC ), hexagonally packed cylinders (Hex), lamellae (Lam), and notably, bicontinuous gyroid (Gyr) – were observed. These PS-PIL diblock copolymers were found to have a high degree of conformational asymmetry and/or electrostatic cohesion within the PIL block, highlighted by the shift of the Lam phase window with boundaries falling between f PIL = 0.31 and 0.55. Variation of the alkyl group appeared to influence the strength of the Flory-like interaction parameter of the system, χ PS/PIL , such that simple substitution of methyl by n -butyl on the imidazolium IL substituent resulted in the emergence of the (notoriously segregation-sensitive) Gyr phase, superseding the persistent coexistence of Lam and Hex in the methyl-substituted imidazolium diblock copolymer phase diagram. 

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