Outputs (151)

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes (2016)
Journal Article
Roper, I. P., & Besley, N. A. (in press). The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes. Journal of Chemical Physics, 144, Article 114104. https://doi.org/10.1063/1.4943862

The simulation of X-ray emission spectra of transition metal complexes with time- dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by u... Read More about The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes.

Acyl hydrolases from trans-AT polyketide synthases target acetyl units on acyl carrier proteins (2016)
Journal Article
Jenner, M., Afonso, J. P., Kohlhaas, C., Karbaum, P., Frank, S., Piel, J., & Oldham, N. J. (in press). Acyl hydrolases from trans-AT polyketide synthases target acetyl units on acyl carrier proteins. Chemical Communications, 52(30), https://doi.org/10.1039/C6CC01453D

Acyl hydrolase (AH) domains are a common feature of trans-AT PKSs. They have been hypothesised to perform a proofreading function by removing acyl chains from stalled sites. This study determines the substrate tolerance of the AH PedC for a range of... Read More about Acyl hydrolases from trans-AT polyketide synthases target acetyl units on acyl carrier proteins.

Aurophilicity under pressure: a combined crystallographic and in-situ spectroscopic study (2016)
Journal Article
O'Connor, A. E., Mirzadeh, N., Bhargava, S., Easun, T. L., Schröder, M., & Blake, A. J. (2016). Aurophilicity under pressure: a combined crystallographic and in-situ spectroscopic study. Chemical Communications, 52(41), 6269-6772. https://doi.org/10.1039/C6CC00923A

High pressure crystallographic studies on [1,4 C6H4{PPh2(AuCl)}2] (1) reveal the largest pressure-induced contraction of an aurophilic interaction observed for any Au(I) complex; Hirshfeld surface analysis and Raman spectroscopy reveal the presence o... Read More about Aurophilicity under pressure: a combined crystallographic and in-situ spectroscopic study.

Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes (2016)
Journal Article
Hanson-Heine, M. W. D., Husseini, F. S., Hirst, J. D., & Besley, N. A. (2016). Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes. Journal of Chemical Theory and Computation, 12(4), 1905-1918. https://doi.org/10.1021/acs.jctc.5b01198

Non-linear two-dimensional infrared spectroscopy (2DIR) is most commonly simulated within the framework of the exciton method. The key parameters for these calculations include the frequency of the oscillators within their molecular environments and... Read More about Simulation of Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes.

Strain-Engineered Graphene Grown on Hexagonal Boron Nitride by Molecular Beam Epitaxy (2016)
Journal Article
Summerfield, A., Davies, A., Cheng, T. S., Korolkov, V. V., Cho, Y., Mellor, C. J., …Beton, P. H. (2016). Strain-Engineered Graphene Grown on Hexagonal Boron Nitride by Molecular Beam Epitaxy. Scientific Reports, 6(1), Article 22440. https://doi.org/10.1038/srep22440

Graphene grown by high temperature molecular beam epitaxy on hexagonal boron nitride (hBN) forms continuous domains with dimensions of order 20 μm, and exhibits moiré patterns with large periodicities, up to ~30 nm, indicating that the layers are hig... Read More about Strain-Engineered Graphene Grown on Hexagonal Boron Nitride by Molecular Beam Epitaxy.

Non-interpenetrated metal-organic frameworks based on copper(II) paddlewheel and oligoparaxylene-isophthalate linkers: synthesis, structure and gas adsorption (2016)
Journal Article
Yan, Y., Juricek, M., Coudert, F.-X., Vermeulan, N. A., Grunder, S., Dailly, A., …Schröder, M. (2016). Non-interpenetrated metal-organic frameworks based on copper(II) paddlewheel and oligoparaxylene-isophthalate linkers: synthesis, structure and gas adsorption. Journal of the American Chemical Society, 138(10), https://doi.org/10.1021/jacs.5b12312

Two metal–organic framework materials, MFM-130 and MFM-131 (MFM = Manchester Framework Material), have been synthesized using two oligoparaxylene (OPX) tetracarboxylate linkers containing four and five aromatic rings, respectively. Both fof-type non-... Read More about Non-interpenetrated metal-organic frameworks based on copper(II) paddlewheel and oligoparaxylene-isophthalate linkers: synthesis, structure and gas adsorption.

The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases (2016)
Journal Article
Frandsen, K. E. H., Simmons, T. J., Dupree, P., Poulsen, J. N., Hemsworth, G. R., Ciano, L., …Walton, P. H. (2016). The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases. Nature Chemical Biology, 12(4), 298-303. https://doi.org/10.1038/nchembio.2029

Lytic polysaccharide monooxygenases (LPMOs) are copper-containing enzymes that oxidatively break down recalcitrant polysaccharides such as cellulose and chitin. Since their discovery, LPMOs have become integral factors in the industrial utilization o... Read More about The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases.

Towards sustainable polymeric nano-carriers and surfactants: facile low temperature enzymatic synthesis of bio-based amphiphilic copolymers in scCO2 (2016)
Journal Article
Curia, S., & Howdle, S. M. (2016). Towards sustainable polymeric nano-carriers and surfactants: facile low temperature enzymatic synthesis of bio-based amphiphilic copolymers in scCO2. Polymer Chemistry, https://doi.org/10.1039/C6PY00066E

We demonstrate that useful bio-based amphiphilic polymers can be produced enzymatically at a mild temperature, in a solvent-free system and using renewably sourced monomers, by exploiting the unique properties of supercritical CO2 (scCO2). We present... Read More about Towards sustainable polymeric nano-carriers and surfactants: facile low temperature enzymatic synthesis of bio-based amphiphilic copolymers in scCO2.

Transport coefficients of He+ ions in helium (2016)
Journal Article
Viehland, L. A., Johnsen, R., Gray, B. R., & Wright, T. G. Transport coefficients of He+ ions in helium. Journal of Chemical Physics, 144, https://doi.org/10.1063/1.4941775

Recent theoretical advances have made it possible to calculate ab initio interaction potentials for atomic ionatom collisions that are highly accurate, and to use the potentials to calculate gaseous ion transport coefficients that meet or exceed the... Read More about Transport coefficients of He+ ions in helium.

Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II (2016)
Journal Article
Mulholland, S., Turpin, E. R., Bonev, B. B., & Hirst, J. (2016). Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II. Scientific Reports, 6(21185), https://doi.org/10.1038/srep21185

Lanthionine antibiotics are an important class of naturally-occurring antimicrobial peptides. The best-known, nisin, is a commercial food preservative. However, structural and mechanistic details on nisin/lipid II membrane complexes are currently lac... Read More about Docking and molecular dynamics simulations of the ternary complex nisin2:lipid II.