Outputs (1527)

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., …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.

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

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

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

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.

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?.

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.

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.

Crystal structure of the antimicrobial peptidase lysostaphin from Staphylococcus simulans (2014)
Journal Article

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.

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.