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The role of copper(ii) in the aggregation of human amylin (2014)
Journal Article
Sinopoli, A., Magrì, A., Milardi, D., Pappalardo, M., Pucci, P., Flagiello, A., Titman, J. J., Nicoletti, V. G., Caruso, G., Pappalardo, G., & Grasso, G. (2014). The role of copper(ii) in the aggregation of human amylin. Metallomics, 6(10), 1841-1852. https://doi.org/10.1039/c4mt00130c

Amylin is the 37-residue peptide hormone produced by the islet β-cells in the pancreas and the formation of amylin aggregates is strongly associated with β-cells degeneration in type 2 diabetes, as demonstrated by more than 95% of patients exhibiting... Read More about The role of copper(ii) in the aggregation of human amylin.

Structural chemistry of metal coordination complexes at high pressure (2014)
Journal Article
Schröder, M. (2014). Structural chemistry of metal coordination complexes at high pressure. Coordination Chemistry Reviews, 277, https://doi.org/10.1016/j.ccr.2014.04.004

The application of pressures of up to about 10 GPa may induce significant geometric, configurational, conformational and packing changes in molecular solids. This review highlights and describes recent advances in high pressure studies of coordinatio... Read More about Structural chemistry of metal coordination complexes at high pressure.

A Targeted Oligonucleotide Enhancer of SMN2 Exon 7 Splicing Forms Competing Quadruplex and Protein Complexes in Functional Conditions (2014)
Journal Article
Smith, L., Dickinson, R., Lucas, C., Cousins, A., Malygin, A., Weldon, C., Perrett, A., Bottrill, A., Searle, M., Burley, G., & Eperon, I. (2014). A Targeted Oligonucleotide Enhancer of SMN2 Exon 7 Splicing Forms Competing Quadruplex and Protein Complexes in Functional Conditions. Cell Reports, 9(1), 193-205. https://doi.org/10.1016/j.celrep.2014.08.051

The use of oligonucleotides to activate the splicing of selected exons is limited by a poor understanding of the mechanisms affected. A targeted bifunctional oligonucleotide enhancer of splicing (TOES) anneals to SMN2 exon 7 and carries an exonic spl... Read More about A Targeted Oligonucleotide Enhancer of SMN2 Exon 7 Splicing Forms Competing Quadruplex and Protein Complexes in Functional Conditions.

New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations (2014)
Journal Article
Turpin, E. R., Mulholland, S., Teale, A. M., Bonev, B. B., & Hirst, J. D. (2014). New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances, 4(89), 48621-48631. https://doi.org/10.1039/c4ra09897h

Lantibiotics are an important class of naturally occurring antimicrobial peptides containing unusual dehydrated amino acid residues. In order to enable molecular dynamics simulations of lantibiotics, we have developed empirical force field parameters... Read More about New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations.

Structure activity relationships of αv integrin antagonists for pulmonary fibrosis by variation in aryl substituents (2014)
Journal Article
Adams, J., Anderson, E. C., Blackham, E. E., Chiu, Y. W. R., Clarke, T., Eccles, N., Gill, L. A., Haye, J. J., Haywood, H. T., Hoenig, C. R., Russell, H. L., Smedley, C., Tipping, W. J., Tongue, T., Wood, C. C., Yeung, J., Rowedder, J. E., Fray, M. J., Mcinally, T., & Macdonald, S. J. (2014). Structure activity relationships of αv integrin antagonists for pulmonary fibrosis by variation in aryl substituents. ACS Medicinal Chemistry Letters, 5(11), https://doi.org/10.1021/ml5002079

Antagonism of alphav beta6 is emerging as a potential treatment of idiopathic pulmonary fibrosis based on strong target validation. Starting from an alphav beta3 antagonist lead and through simple variation in the nature and position of aryl substit... Read More about Structure activity relationships of αv integrin antagonists for pulmonary fibrosis by variation in aryl substituents.

Catalytic 1,4-rhodium(III) migration enables 1,3-enynes to function as one-carbon oxidative annulation partners in C-H functionalizations (2014)
Journal Article
Burns, D. J., & Lam, H. W. (2014). Catalytic 1,4-rhodium(III) migration enables 1,3-enynes to function as one-carbon oxidative annulation partners in C-H functionalizations. Angewandte Chemie International Edition, 53(37), https://doi.org/10.1002/anie.201406072

1,3?Enynes containing allylic hydrogens cis to the alkyne are shown to act as one?carbon partners, rather than two?carbon partners, in various rhodium?catalyzed oxidative annulations. The mechanism of these unexpected transformations is proposed to o... Read More about Catalytic 1,4-rhodium(III) migration enables 1,3-enynes to function as one-carbon oxidative annulation partners in C-H functionalizations.

Quantum chemical calculations of X-ray emission spectroscopy (2014)
Journal Article
Wadey, J., & Besley, N. A. (2014). Quantum chemical calculations of X-ray emission spectroscopy. Journal of Chemical Theory and Computation, 10(10), https://doi.org/10.1021/ct500566k

The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time dependent density functional theory (TDDFT) and resolution of the identity single excitation configuration interaction with second order p... Read More about Quantum chemical calculations of X-ray emission spectroscopy.

HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? (2014)
Journal Article
Harris, J. P., Dodson, H., Breckenridge, W., & Wright, T. G. (2014). HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions?. Journal of Chemical Physics, 141(9), Article 094306. https://doi.org/10.1063/1.4894227

We investigate the HM+–He complexes (M = Group 2 metal) using quantum chemistry. Equilibrium geometries are linear for M = Be and Mg, and bent for M = Ca–Ra; the explanation for this lies in the differing nature of the highest occupied molecular orbi... Read More about HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions?.