All Outputs (97)

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.

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., …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 ?-cells in the pancreas and the formation of amylin aggregates is strongly associated with ?-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.

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., …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 ?v 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., …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 ?v integrin antagonists for pulmonary fibrosis by variation in aryl substituents.

The Isomerization of Allylrhodium Intermediates in the Rhodium-Catalyzed Nucleophilic Allylation of Cyclic Imines (2014)
Journal Article
Hepburn, H. B., & Lam, H. W. (2014). The Isomerization of Allylrhodium Intermediates in the Rhodium-Catalyzed Nucleophilic Allylation of Cyclic Imines. Angewandte Chemie International Edition, 53(43), 11605-11610. https://doi.org/10.1002/anie.201407233

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.

Formal synthesis of kingianin A based upon a novel electrochemically-induced radical cation Diels–Alder reaction (2014)
Journal Article
Moore, J. C., Davies, E. S., Walsh, D. A., Sharma, P., & Moses, J. E. (2014). Formal synthesis of kingianin A based upon a novel electrochemically-induced radical cation Diels–Alder reaction. Chemical Communications, 50(83), 12523-12525. https://doi.org/10.1039/c4cc05906a

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?.

A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity (2014)
Journal Article
Lü, J., Perez-Krap, C., Suyetin, M., Alsmail, N. H., Yan, Y., Yang, S., …Schröder, M. (2014). A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity. Journal of the American Chemical Society, 136(37), 12828-12831. https://doi.org/10.1021/ja506577g

A robust binary hydrogen-bonded supramolecular organic framework (SOF-7) has been synthesized by solvothermal reaction of 1,4-bis-(4-(3,5-dicyano-2,6 dipyridyl)dihydropyridyl)benzene (1) and 5,5’-bis-(azanediyl)-oxalyl-diisophthalic acid (2). Single... Read More about A Robust Binary Supramolecular Organic Framework (SOF) with High CO2 Adsorption and Selectivity.

Isolation of stable non cyclic 1,2-disulfoxides: revisiting the thermolysis of S-aryl sulfinimines (2014)
Journal Article
Souto, J. A., Lewis, W., & Stockman, R. A. (2014). Isolation of stable non cyclic 1,2-disulfoxides: revisiting the thermolysis of S-aryl sulfinimines. Chemical Communications, 50(84), https://doi.org/10.1039/c4cc05751a

The thermolysis of S-aryl sulfinimines is shown to generate 1,2-disulfoxides and disulfides via initial Cope elimination, dimerisation of the produced sulfenic acid to a thiosulfinate, and subsequent disproportionation of the thiosulfinate.

Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans (2014)
Journal Article
Sabala, I., Jagielska, E., Bardelang, P. T., Czapinska, H., Dahms, S. O., Sharpe, J. A., …Bochtler, M. (2014). Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans. FEBS Journal, 281(18), 4112-4122. https://doi.org/10.1111/febs.12929

Staphylococcus simulansbiovarstaphylolyticuslysostaphin efficiently cleavesStaphylococcus aureuscell walls. The protein is in late clinical trials as atopical anti-staphylococcal agent, and can be used to prevent staphylococcalgrowth on artificial su... Read More about Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans.

Synthesis of metal-organic frameworks by continuous flow (2014)
Journal Article
Bayliss, P. A., Ibarra, I., Perez, E., Yang, S., Tang, C. C., Poliakoff, M., & Schröder, M. (2014). Synthesis of metal-organic frameworks by continuous flow. Green Chemistry, 16(8), https://doi.org/10.1039/C4GC00313F

A continuous flow process for the synthesis of a metal-organic framework using only water as the reaction medium and requiring only short residence times is described. This affords a new route to scale-up of materials incorporating many of the princi... Read More about Synthesis of metal-organic frameworks by continuous flow.

Two-Electron Reductive Carbonylation of Terminal Uranium(V) and Uranium(VI) Nitrides to Cyanate by Carbon Monoxide (2014)
Journal Article
Cleaves, P. A., King, D. M., Kefalidis, C. E., Maron, L., Tuna, F., McInnes, E. J., …Liddle, S. T. (2014). Two-Electron Reductive Carbonylation of Terminal Uranium(V) and Uranium(VI) Nitrides to Cyanate by Carbon Monoxide. Angewandte Chemie International Edition, 53(39), 10412-10415. https://doi.org/10.1002/anie.201406203

Two-electron reductive carbonylation of the uranium(VI) nitride [U(TrenTIPS)(N)] (2, TrenTIPS=N(CH2CH2NSiiPr3)3) with CO gave the uranium(IV) cyanate [U(TrenTIPS)(NCO)] (3). KC8 reduction of 3 resulted in cyanate dissociation to give [U(TrenTIPS)] (4... Read More about Two-Electron Reductive Carbonylation of Terminal Uranium(V) and Uranium(VI) Nitrides to Cyanate by Carbon Monoxide.

Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone-Supported Phosphino-phosphonium Salt (2014)
Journal Article
Ray, M. J., Bühl, M., Taylor, L. J., Athukorala Arachchige, K. S., Slawin, A. M., & Kilian, P. (2014). Synthetic and Structural Study of the Coordination Chemistry of a peri-Backbone-Supported Phosphino-phosphonium Salt. Inorganic Chemistry, 53(16), 8538–8547. https://doi.org/10.1021/ic501142v

Polycyclic aromatic hydrocarbons with armchair edges and the 12.7 ?m band (2014)
Journal Article
Candian, A., Sarre, P. J., & Tielens, A. G. G. M. (2014). Polycyclic aromatic hydrocarbons with armchair edges and the 12.7 ?m band. Astrophysical Journal Letters, 791(1), https://doi.org/10.1088/2041-8205/791/1/l10

In this Letter, we report the results of density functional theory calculations on medium-sized neutral polycyclic aromatic hydrocarbon (PAH) molecules with armchair edges. These PAH molecules possess strong C–H stretching and bending modes around 3... Read More about Polycyclic aromatic hydrocarbons with armchair edges and the 12.7 ?m band.

The effects of interactions between proline and carbon nanostructures on organocatalysis in the Hajos-Parrish-Eder-Sauer-Wiechert reaction (2014)
Journal Article
Rance, G., & Khlobystov, A. N. (in press). The effects of interactions between proline and carbon nanostructures on organocatalysis in the Hajos-Parrish-Eder-Sauer-Wiechert reaction. Nanoscale, 6, https://doi.org/10.1039/C4NR04009K

The non-covalent interactions of S-(-)-proline with the surfaces of carbon nanostructures (fullerene, nanotubes and graphite) change the nucleophilic-electrophilic and acid-base properties of the amino acid, thus tuning its activity and selectivity i... Read More about The effects of interactions between proline and carbon nanostructures on organocatalysis in the Hajos-Parrish-Eder-Sauer-Wiechert reaction.

Self-control tames the coupling of reactive radicals (2014)
Journal Article
Lloyd-Jones, G. C., & Ball, L. T. (2014). Self-control tames the coupling of reactive radicals. Science, 345(6195), https://doi.org/10.1126/science.1256755

Highly reactive or unstable chemical reagents are challenging to prepare, store, and safely handle, so chemists frequently generate them in situ from convenient precursors. In an ideal case, the rate of release of the reagent would be matched to the... Read More about Self-control tames the coupling of reactive radicals.

Complex and sustained quantum beating patterns in a classic IVR system: the 3¹5¹ Level in S₁ p-difluorobenzene (2014)
Journal Article
Midgley, J., Davies, J. A., & Reid, K. L. (2014). Complex and sustained quantum beating patterns in a classic IVR system: the 3¹5¹ Level in S₁ p-difluorobenzene. Journal of Physical Chemistry Letters, 5(14), https://doi.org/10.1021/jz501135b

Using picosecond time-resolved photoelectron imaging we have studied the intramolecular vibrational energy redistribution (IVR) dynamics that occur following the excitation of the 3151 level which lies 2068 cm-1 above the S1 origin in p difluorobenze... Read More about Complex and sustained quantum beating patterns in a classic IVR system: the 3¹5¹ Level in S₁ p-difluorobenzene.