Browsing School of Chemistry by subject "03 Chemical Sciences"
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Cubanes in Medicinal Chemistry
Published 2019Cubane is a highly strained saturated hydrocarbon system that has historically been of interest in theoretical organic chemistry. More recently it has become a molecule of interest for biological applications due to its ...Open AccessArticle -
Discovery of Cyclic Peptide Ligands to the SARS-CoV_2 Spike Protein Using mRNA Display
Published 2021The COVID-19 pandemic, caused by SARS-CoV-2, has led to substantial morbidity, mortality, and disruption globally. Cellular entry of SARS-CoV-2 is mediated by the viral spike protein, and affinity ligands to this surface ...Article -
E_File_1 - ML3_embedded_species.zip
Published 2022-11-02Archive file of embedded ML3 structures as described in Thesis chapter 3Open AccessDataset -
E_File_10 - Free-Base Porphyrin 'Distal' Structure Potential Energy Surface Explorer.cdf
Published 2022-11-02Mathematica computable document format as described in Chapter 6 and Appendix F. Can be executed in Mathematica or using the free Wolfram PlayerOpen AccessInteractiveResource -
E_File_11 - Ch6 species.zip
Published 2022-11-04Zip archive folder containing the Fortran source code and PC executable for generating families, genera, and species for the Dmh site symmetric 𝒮𝑚ℬ𝑛 partitioning approach to the Polytope Formalism of constitutional ...Open AccessDataset -
E_File_12 - SmBn partitioned Polytope Formalism of constitutional isomerism graphing.nb
Published 2022-11-02Mathematica script for interactively graphing Dmh site symmetric 𝒮𝑚ℬ𝑛 partitioning approach to the Polytope Formalism of constitutional isomerism. This script uses the .dat output files from the Fortran software in ...Open AccessSoftware -
E_File_13 - S4B2_genera{1-28}_all.zip
Published 2022-11-04Zip archive folder of the D4h site symmetric 𝒮4ℬ2 partitioned, full 1st order and 2nd-order motions graph output from the Mathematica1 graphing software in E_File_12.Open AccessOther -
E_File_14 - Ch6 DFT optimised coordinates.pdf
Published 2022-11-02Density-Functional Theory optimised coordinates for molecules from Thesis Chapter 6. Calculation details for all species are given along with systematic chemical names for most.Open AccessDataset -
E_File_2 four transoid B2OF2pqx isomers.zip
Published 2018Archive file containing three different formats of the same animation. Animation of the four transoid B2OF2pqx stereoisomers rotating in space to illustrate the structural differences. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_3 - four cisoid B2OF2pqx isomers.zip
Published 2018Archive file containing three different formats of the same animation. Animation of the four conceptual cisoid B2OF2pqx stereoisomers rotating in space to illustrate the structural differences. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_4 diastereomeric akamptisomerisation.zip
Published 2018Archive file containing three different formats of the same animation. Animation of the akamptisomerisation reaction interconverting two diastereomeric transoid B2OF2pqx stereoisomers. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_6 - hula-twist-like akamptisomeriation.zip
Published 2022-11-02Archive file containing three different formats of the same animation. Animation of the hula-twist-like mechanism affecting the akamptisomerisation reaction between two transoid B2OF2pqx stereoisomers. See Thesis chapter ...Open AccessAudiovisual -
E_File_7 - strepsisomerisation.zip
Published 2022-11-02Archive file containing three different formats of the same animation. Animation of strepsisomerisation mechanisms affecting the stereoisomerisation of all four transoid B2OF2pqx stereoisomers. See Thesis chapter 4 for details.Open AccessAudiovisual -
E_File_8 - Chapter 4 DFT optimised coordinates.zip
Published 2018Zip archive folder of all Density-Functional Theory optimised molecular structures (Cartesian coordinates) reported in Thesis Chapter 4.Open AccessDataset -
E_File_9 - CAS SciFinder search results March 2019.zip
Published 2022-11-02Zip archive folder containing 32 .pdf files listing the March 2019 Chemical Abstracts Service SciFinder search results as described in Thesis Chapter 5.Open AccessDataset -
Element 5 – Boron
Published 20192019 is the International Year of the Periodic Table of Chemical Elements (IYPT 2019), as declared by the United Nations General Assembly. This invited paper on boron is one in a series of essays about the chemical elements.Open AccessArticle -
Gadolinium theranostics for the diagnosis and treatment of cancer
Published 2021According to the World Health Organization (WHO), there were 18.1 million new cancer cases and 9.6 million cancer deaths reported worldwide in 2018. These numbers are expected to rise over the next decade, and the ...Open AccessArticle -
Histone Deacetylase 2 (HDAC2) Inhibitors Containing Boron
Published 2020Histone deacetylase enzymes (HDACs) are responsible for the global silencing of tumour‐suppressor genes. Treatment with a histone deacetylase inhibitor (HDACi) can reverse this process and restore normal cell function. ...Open AccessArticle -
Nonclassical Phenyl Bioisosteres as Effective Replacements in a Series of Novel Open-Source Antimalarials
Published 2020The replacement of one chemical motif with another that is broadly similar is a common method in medicinal chemistry to modulate the physical and biological properties of a molecule (i.e., bioisosterism). In recent years, ...Open AccessArticle -
Synthesis and tumour cell uptake studies of gadolinium(III)–phosphonium complexes
Published 2021The synthesis of a new series of Gd(III)-arylphosphonium complexes is described and the solution stability of selected compounds is reported. Their lipophilicity and uptake in human glial (SVG p12) and human glioblastoma ...Open AccessArticle