The crystal structure of human GLRX5: iron-sulfur cluster co-ordination, tetrameric assembly and monomer activity by Johansson, C, Roos, A, Montano, S, Sengupta, R, Filippakopoulos, P, Guo, K, von Delft, F, Holmgren, A, Oppermann, U, Kavanagh, K

“…We have crystallized the human GLRX5 bound to two [2Fe-2S] clusters and four GSH molecules. The crystal structure revealed a tetrameric organization with the [2Fe-2S] clusters buried in the interior and shielded from the solvent by the conserved β1-α2 loop, Phe⁶⁹ and the GSH molecules. …”

The CRYSTAL code, 1976–2020 and beyond, a long story by Dovesi, R, Pascale, F, Civalleri, B, Doll, K, Harrison, NM, Bush, I, D'Arco, P, Noël, Y, Rérat, M, Carbonnière, P, Causà, M, Salustro, S, Lacivita, V, Kirtman, B, Ferrari, AM, Gentile, FS, Baima, J, Ferrero, M, Demichelis, R, De La Pierre, M

“…The use of atom-centered basis functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (molecules) systems on the same grounds. In turn, all-electron calculations are inherently permitted along with pseudopotential strategies. …”

Influence of mechanical, thermal, and electrical perturbations on the dielectric behaviour of guest-encapsulated HKUST-1 crystals by Babal, AS, Tan, J-C

“…Furthermore, the confinement of guest molecules in HKUST-1 enhances the mechanical resilience and yield strength of the powders subject to a compressive pelleting stress. …”

Novel intermolecular C-H pi interactions: An ab initio and density functional theory study by Fan, M, Lin, Z, McGrady, J, Mingos, D

“…The recent characterisation of short contacts between chloroform solvate molecules and the C-C triple bond of gold ethynides has prompted a theoretical investigation of the strength of C-H ⋯ π interactions. …”

Carbohydrate molecular recognition: a spectroscopic investigation of carbohydrate-aromatic interactions. by Stanca-Kaposta, E, Gamblin, D, Screen, J, Liu, B, Snoek, L, Davis, B, Simons, J

“…Since the complexes form at low temperatures in the absence of water, entropic contributions associated with the reorganization of surrounding water molecules, the essence of the proposed 'hydrophobic interaction', cannot contribute and other modes of binding drive the recognition of sugars by aromatic residues. …”

TCR-mediated adhesion of T cell hybridomas to planar bilayers containing purified MHC class II/peptide complexes and receptor shedding during detachment. by Dustin, M, Miller, J, Ranganath, S, Vignali, D, Viner, N, Nelson, C, Unanue, E

“…No adhesion was observed to bilayers containing MHC class II molecules without the lysozyme peptide. Activated 3A9 cells adhered and crawled on bilayers containing ICAM-1. …”

Infrared driven CO oxidation reactions on isolated platinum cluster oxides, Pt(n)O(m)+. by Hermes, A, Hamilton, S, Cooper, G, Kerpal, C, Harding, D, Meijer, G, Fielicke, A, Mackenzie, S

“…This collaboration has recently shown that infrared excitation can drive decomposition reactions of molecules on the surface of gas-phase transition metal clusters. …”

Oligomeric modeling and electrostatic analysis of the gp120 envelope glycoprotein of human immunodeficiency virus. by Kwong, P, Wyatt, R, Sattentau, Q, Sodroski, J, Hendrickson, W

“…On the virion surface, three gp120 molecules associate noncovalently with the ectodomain of the gp41 trimer to form the envelope oligomer. …”

Ligand-macromolecule interactions by Wade, R, R. C. Wade

“…The GRID method is a procedure for determining energetically favourable ligand binding sites on molecules of known structure using an empirical energy potential. …”

Orientation selective 2D-SIFTER experiments at X-band frequencies by Bowen, A, Erlenbach, N, Van Os, P, Stelzl, L, Sigurdsson, S, Prisner, T

“…Here, we show the application of the frequency-correlated 2D SIFTER experiment with broadband pulses to a bis-nitroxide model compound and to a double stranded DNA sample. In both molecules, there is restricted internal mobility of the two spin-labels. …”

The amino-terminal immunoglobulin-like domain of sialoadhesin contains the sialic acid binding site. Comparison with CD22. by Nath, D, Van Der Merwe, P, Kelm, S, Bradfield, P, Crocker, P

“…Sialoadhesin and CD22 are members of a recently characterized family of sialic acid-dependent adhesion molecules belonging to the immunoglobulin superfamily. …”

Simulated ablation for detection of cells impacting paracrine signalling in histology analysis by Taylor-King, J, Baratchart, E, Dhawan, A, Coker, E, Rye, I, Russnes, H, Chapman, S, Basanta, D, Marusyk, A

“…The later come in form of both direct physical interactions, as well as inputs from gradients of secreted signalling molecules. Furthermore, tumour cells can not only receive microenvironmental cues, but also produce them. …”

Time-lapse super-resolution imaging reveals key principles for cis-limited Xist RNA localisation by Rodermund, L

“…RNA-SPLIT also uncovered novel coupling behaviour of Xist RNA molecules which, using perturbation experiments with CIZ-1 and SPEN, was shown to be independent of Xist localisation to the Xi, but dependent upon SPEN. …”

Purified lymphocyte function-associated antigen-3 (LFA-3) activates human thymocytes via the CD2 pathway. by Denning, S, Dustin, M, Springer, T, Singer, K, Haynes, B

“…These data suggest that interaction of LFA-3 molecules with thymocyte CD2 molecules may provide a component of the stimulus for normal intrathymic thymocyte activation leading to thymocyte proliferation.…”

High mobility group box 1 and adenosine are both released by endothelial cells during hypothermic preservation. by Song, H, Feng, Y, Hoeger, S, Beck, G, Hanusch, C, Goettmann, U, Leuvenink, H, Ploeg, R, Hillebrands, J, Yard, B

“…The expression of high mobility group box 1 (HMGB1) and adhesion molecules on human umbilical vein endothelial cell was studied by immunofluorescence, fluorescence activated cell sorter and Western blotting. …”

Cytokine assays: role in evaluation of the pathogenesis of autoimmunity. by Feldmann, M, Brennan, F, Chantry, D, Haworth, C, Turner, M, Katsikis, P, Londei, M, Abney, E, Buchan, G, Barrett, K

“…The cDNA cloning of cytokines has permitted the generation of pure recombinant molecules, and of newer more sensitive assays, and spurred the rapid development of knowledge in this field. …”

Interleukin-1 and tumour necrosis factor mRNA expression in rheumatoid arthritis: prolonged production of IL-1 alpha. by Buchan, G, Barrett, K, Turner, M, Chantry, D, Maini, R, Feldmann, M

“…Cytokine gene expression was studied in synovial cells using cDNA probes specific for human interleukin 1 (IL-1), -alpha and IL-1 beta, tumour necrosis factor (TNF), -alpha and TNF beta (lymphotoxin); protein molecules which induce cartilage degradation and bone resorption. …”

Hypoxia inducible factor 1alpha and 2alpha overexpression in inflammatory bowel disease. by Giatromanolaki, A, Sivridis, E, Maltezos, E, Papazoglou, D, Simopoulos, C, Gatter, K, Harris, A, Koukourakis, M

“…Because angiogenesis and tissue regeneration are integral components of the inflammatory process, this study was designed to investigate the role of HIFalpha molecules in inflammatory bowel disease. METHODS: Surgical specimens from patients with active ulcerative colitis (UC) and Crohn's disease (CD) were assessed immunohistochemically for HIF1alpha and HIF2alpha reactivity, and the expression of these molecules was compared with the expression of the angiogenic factors thymidine phosphorylase (TP), vascular endothelial growth factor (VEGF), and VEGF-KDR activated vasculature. …”

A solute gradient in the tear meniscus I. A hypothesis to explain Marx's line by Bron, A, Gaffney, E, Tiffany, J, Yokoi, N

“…We hypothesize that this stimulates a high epithelial cell turnover at this site, incomplete epithelial maturation, and a failure to express key molecules such as MUC 16 and galectin-3, which, with the tight junctions between surface epithelial cells, are necessary to seal the ocular surface and prevent penetration of dyes and other molecules into the epithelium. …”

Infrared driven CO oxidation reactions on isolated platinum cluster oxides, PtnOm+ by Hermes, A, Hamilton, S, Cooper, G, Kerpal, C, Harding, D, Meijer, G, Fielicke, A, Mackenzie, S

“… <p style="text-align:justify;">This collaboration has recently shown that infrared excitation can drive decomposition reactions of molecules on the surface of gas-phase transition metal clusters. …”