Accelerated Molecular Dynamics to Explore the Binding of Transition Metals to Amyloid-β

Autor: Nadiyah Alshammari, James Alexis Platts, Oliver D. Kennedy-Britten

Publikováno v: ACS Chemical Neuroscience. 12:4065-4075

We report the accelerated molecular dynamics (aMD) simulation of amyloid-β (Aβ) peptides of four different lengths (16, 28, 40, and 42 residues) and their complexes when bound to Cu(II), Fe(II), or Zn(II). 600 ns equilibrated trajectory data were a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45f30b0320900a69d8756db93840886a
https://doi.org/10.1021/acschemneuro.1c00466

A hybrid bipy–NHC ligand for the construction of group 11 mixed-metal bimetallic complexes

Autor: James Alexis Platts, Benson M. Kariuki, Paul D. Newman

Publikováno v: RSC Advances. 11:34170-34173

An asymmetric bipy/NHC ligand L has been used to construct Au/Au, Au/Ag and Au/Cu bimetallic complexes through prior coordination of the NHC to Au(I) and subsequent introduction of the second group 11 metal ion at the bipy donor of the hybrid ligand.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af6d536b5c799dbb5960071dedc34d70
https://doi.org/10.1039/d1ra06581e

Exploring the Solubility of the Carbamazepine-Saccharin Cocrystal:A Charge Density Study

Autor: David E. Hibbs, Peter A. Williams, James Alexis Platts, Stephen A. Stanton, Bryson A. Hawkins, Jonathan J. Du, Slaiman Fakih, Paul W. Groundwater, Jacob Overgaard

Publikováno v: Du, J J, Stanton, S A, Fakih, S, Hawkins, B A, Williams, P A, Groundwater, P W, Overgaard, J, Platts, J A & Hibbs, D E 2021, ' Exploring the Solubility of the Carbamazepine-Saccharin Cocrystal : A Charge Density Study ', Crystal Growth and Design, vol. 21, no. 8, pp. 4259-4275 . https://doi.org/10.1021/acs.cgd.8b01111

Carbamazepine (CBZ) is used in the treatment of multiple neurological conditions. Although efficacious, its potential has been limited by its poor solubility, which means that patients are required to take very large doses to gain the desired effect.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::05709b20b298f651580d65c3c8d0712e
https://pure.au.dk/portal/da/publications/exploring-the-solubility-of-the-carbamazepinesaccharin-cocrystal(32f1b16d-ea02-4d3e-9e12-8e4e53f607b1).html

Insights into the Mechanisms of Aquaporin-3 Inhibition by Gold(III) Complexes: the Importance of Non-Coordinative Adduct Formation

Autor: Nazzareno Re, Andreia F. Mósca, Valentina Graziani, Graça Soveral, James Alexis Platts, Angela Casini, Alessandro Marrone, Andreia de Almeida, Sophie R. Thomas, Brech Aikman, Cecilia Coletti, Margot N. Wenzel

Publikováno v: Inorganic Chemistry. 58:2140-2148

A series of six new Au(III) coordination compounds with phenanthroline ligands have been synthesized and studied for the inhibition of the water and glycerol channel aquaporin-3 (AQP3). From a combination of different experimental and computational a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1837eae2fefafd03704f5d92d9db383d
https://doi.org/10.1021/acs.inorgchem.8b03233

Molecular dynamics simulations of copper binding to N-terminus mutants of amyloid-β

Autor: James Alexis Platts, Oliver D. Kennedy-Britten, Nadiyah Alshammari

Publikováno v: Journal of biomolecular structuredynamics. 39(6)

We report results of molecular dynamic (MD) simulations on N-terminus mutants of the copper-bound, amyloid-β (Aβ) peptide. Eight structures of Aβ were modelled, including seven mutant peptides in addition to the unaltered wild-type (WT). Trajector

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72c819f37f4822694aa2b2ff9081a281
https://pubmed.ncbi.nlm.nih.gov/32189584