J
James Alexis Platts
Researcher at Cardiff University
Publications - 241
Citations - 7776
James Alexis Platts is an academic researcher from Cardiff University. The author has contributed to research in topics: Hydrogen bond & Density functional theory. The author has an hindex of 42, co-authored 231 publications receiving 7152 citations. Previous affiliations of James Alexis Platts include University of South Australia & Aarhus University.
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Metal Binding to Amyloid-β1–42: A Ligand Field Molecular Dynamics Study
TL;DR: Salt bridges in the metal binding region of the peptide are strongly altered; in particular, the Arg5-Asp7 salt bridge, which has an occurrence in the free peptide, is reduced to zero in the presence of both metals.
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An analysis of the experimental and theoretical charge density distributions of the piroxicam─saccharin co-crystal and its constituents
Jonathan J. Du,Linda Váradi,Peter A. Williams,Peter A. Williams,Paul W. Groundwater,Jacob Overgaard,James Alexis Platts,David E. Hibbs +7 more
TL;DR: In this paper, a method for optimising the core density refinement of sulfur atoms is discussed, with emphasis on the reduction of residual electron density that is typically associated with this atom.
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A computational investigation of orbital overlap versus energy degeneracy covalency in [UE2]2+ (E = O, S, Se, Te) complexes
TL;DR: For the heavier chalcogens, covalency is driven by near-degeneracy of orbitals involved, which does not stabilise the complexes to the same extent as overlap-driven covalencies in uranyl.
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Intramolecular formation of a CrI(bis-arene) species via TEA activation of [Cr(CO)4(Ph2P(C3H6)PPh2)]+: sn EPR and DFT investigation
Lucia McDyre,Emma Carter,Kingsley J. Cavell,Damien Martin Murphy,James Alexis Platts,Katharine R. Sampford,Benjamin D. Ward,William Fullard Gabrielli,Martin J. Hanton,David M. Smith +9 more
TL;DR: In this article, the catalytically relevant complex [Cr(CO)4(1)] (1 = Ph2P(C3H6)PPh2) by Et3Al (TEA) leads to formation of the Cr(I) bis-arene complex, which is known as Cr(1-bis- 6-arenes)+, as revealed by EPR and DFT calculations.
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QM/MM studies of cisplatin complexes with DNA dimer and octamer
TL;DR: In this paper, a generic set of molecular mechanics parameters for description of Pt-coordination can be used within the subtractive ONIOM scheme without loss of accuracy, such that dedicated parameters for new platinum complexes may not be required.