List of works - Jamie Platts

A combined NMR and molecular dynamics simulation study to determine the conformational properties of agonists and antagonists against experimental autoimmune encephalomyelitis.

scientific article

A comparison of the experimental and theoretical charge density distributions in two polymorphic modifications of piroxicam

scientific article published on 10 October 2016

A computational investigation of orbital overlap versus energy degeneracy covalency in [UE2]2+ (E = O, S, Se, Te) complexes

scientific article published on 23 December 2019

A multilevel theoretical study to disclose the binding mechanisms of gold(III) bipyridyl compounds as selective aquaglyceroporin inhibitors.

scientific article

A putative bioactive conformation for the altered peptide ligand of myelin basic protein and inhibitor of experimental autoimmune encephalomyelitis [Arg91, Ala96] MBP87-99.

scientific article published on 28 November 2005

A regioselective multicomponent protocol for the synthesis of novel bioactive 4-hydroxyquinolin-2(1H)-one grafted monospiropyrrolidine and thiapyrrolizidine hybrids

scientific article published on 14 January 2014

Amidine functionalized phosphines: tuneable ligands for transition metals.

scientific article

An ENDOR and DFT analysis of hindered methyl group rotations in frozen solutions of bis(acetylacetonato)-copper(II).

scientific article published in September 2013

Analogies between the Reactivities of an Anionic Gallium(I) Heterocycle and N-Heterocyclic Carbenes Toward Metallocenes

article

Anion⋅⋅⋅Si interactions in an inverse sandwich complex: a computational study.

scientific article published on 24 February 2014

Antiproliferative activity of a series of cisplatin-based Pt(IV)-acetylamido/carboxylato prodrugs

scientific article published on 23 February 2016

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

scientific article published on 18 April 2012

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.

scientific article published on 30 January 2009

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

scientific article published on 01 January 2008

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

scientific article published on 27 November 2012

Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides.

scientific article published on 19 April 2017

Blue rhenium tricarbonyl DPPZ complexes - low energy charge-transfer absorption at tissue-penetrating wavelengths.

scientific article published in October 2016

Calculating interaction energies in transition metal complexes with local electron correlation methods.

scientific article

Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory.

scientific article published on 14 February 2008

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

scientific article published on 27 July 2006

Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods.

scientific article published on 8 January 2008

Calculation of the Hydrophobicity of Platinum Drugs

scientific article published on 01 February 2001

Cationic, luminescent cyclometalated iridium(iii) complexes based on substituted 2-phenylthiazole ligands

scientific article published on 01 May 2015

Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding.

scientific article published on 25 October 2016

Comparison of Proposed Putative Active Conformations of Myelin Basic Protein Epitope 87−99 Linear Altered Peptide Ligands by Spectroscopic and Modelling Studies: The Role of Positions 91 and 96 in T-Cell Receptor Activation

scientific article published on 01 November 2006

Computational evidence for structural consequences of kiteplatin damage on DNA.

scientific article

Computational study of iminium ion formation: effects of amine structure

scientific article published on 01 June 2006

Correction: Experimental and theoretical charge density distribution in Pigment Yellow 101

scientific article published on 01 March 2015

Correlation and estimation of gas-chloroform and water-chloroform partition coefficients by a linear free energy relationship method.

scientific article published in July 1999

Cyclometalated cinchophen ligands on iridium(III): towards water-soluble complexes with visible luminescence.

scientific article published in July 2013

DNA fragment conformations in adducts with Kiteplatin

article

Deoxycyanamidation of Alcohols with N-Cyano-N-phenyl-p-methylbenzenesulfonamide (NCTS).

scientific article published on 29 June 2017

Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83-96) Epitope to Function as T-Cell Receptor Antagonists.

scientific article

Efficient and accurate theoretical methods to investigate anion-π interactions in protein model structures.

scientific article published on 20 March 2013

Enhanced pi ... pi interactions in alpha,beta-unsaturated carbonyls.

scientific article published in February 2003

Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors.

scientific article

Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic Carbene Analogue

article

Experimental and Theoretical Charge Density Distribution in Two Ternary Cobalt(III) Complexes of Aromatic Amino Acids

scientific article published on 18 September 2007

Experimental and Theoretical Charge Density Studies of 8-Hydroxyquinoline Cocrystallized with Salicylic Acid

scientific article published on 23 March 2012

Experimental and Theoretical Charge Density Study of Chemical Bonding in a Co Dimer Complex

scientific article published on 04 March 2008

Experimental and theoretical charge density distribution in Pigment Yellow 101.

scientific article published on February 2015

Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex

scientific article published on 16 November 2009

Fingerprinting the oxidation state of U(iv) by emission spectroscopy

article

Fluorine–Fluorine Interactions in the Solid State: An Experimental and Theoretical Study

article

Four-Membered Group 13 Metal(I) N-Heterocyclic Carbene Analogues: Synthesis, Characterization, and Theoretical Studies

scientific article published on 01 February 2006

From Ligand to Phosphor: Rapid, Machine-Assisted Synthesis of Substituted Iridium(III) Pyrazolate Complexes with Tuneable Luminescence

scientific article

Gas-Phase DNA Oligonucleotide Structures. A QM/MM and Atoms in Molecules Study

scientific article published on 01 March 2006

How to obtain Pt(iv) complexes suitable for conjugation to nanovectors from the oxidation of [PtCl(terpyridine)].

scientific article published on 24 July 2017

Hybrid density functional theory for pi-stacking interactions: application to benzenes, pyridines, and DNA bases.

scientific article published in March 2006

Hydrogen Bond Structural Group Constants

scientific article published on 01 May 2001

Hydrogen bonding, solvation, and hydrolysis of cisplatin: a theoretical study.

scientific article published in June 2004

Improving catalyst activity in secondary amine catalysed transformations

scientific article published on 01 January 2015

Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and pi stacking.

scientific article published on 8 April 2008

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

scientific article published on 15 January 2019

Interstrand DNA covalent binding of two dinuclear Ru(ii) complexes. Influence of the extra ring of the bridging ligand on the DNA interaction and cytotoxic activity

scientific article published on 28 February 2017

Investigation of Steric Influences on Hydrogen-Bonding Motifs in Cyclic Ureas by Using X-Ray, Neutron, and Computational Methods

article

Ion Binding to Quadruplex DNA Stems. Comparison of MM and QM Descriptions Reveals Sizable Polarization Effects Not Included in Contemporary Simulations

scientific article published on 01 March 2014

It's all about Me: methyl-induced control of coordination stereochemistry by a flexible tridentate N,C,N′ ligand

scientific article published on 01 February 2014

Kinetics of iminium ion catalysis.

scientific article

Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide.

scientific article published on 6 March 2018

Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination

scientific article

Metal Binding to Amyloid-β1-42: A Ligand Field Molecular Dynamics Study

scientific article published on 28 June 2018

Modeling of Platinum-Aryl Interaction with Amyloid-β Peptide

scientific article published on 25 January 2016

Modulation of stacking interactions by transition-metal coordination: ab initio benchmark studies.

scientific article published in May 2010

Molecular dynamics at the receptor level of immunodominant myelin basic protein epitope 87–99 implicated in multiple sclerosis and its antagonists altered peptide ligands: Triggering of immune response

article

Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure

scientific article published on 11 June 2019

Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes.

scientific article published on 21 December 2012

NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies.

scientific article published on 25 September 2009

Non-covalent interactions of uranyl complexes: a theoretical study

scientific article published on 01 June 2018

Novel C-H···C contacts involving 3,5-dimethylpyrazole ligands in a tetracoordinate Co(II) complex.

scientific article published on 29 September 2011

Novel Properties from Experimental Charge Densities: An Application to the Zwitterionic Neurotransmitter Taurine

scientific article published on 01 October 2006

On the roles of protic solvents in imidazolidinone-catalyzed transformations

scientific article published on 05 January 2011

Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

scientific article published on 11 February 2009

Permeability through DOPC/dodecane membranes: measurement and LFER modelling.

scientific article published in November 2004

Phosphorescent, Cyclometalated Cinchophen-Derived Platinum Complexes: Syntheses, Structures, and Electronic Properties.

scientific article published on 19 June 2015

Prediction of ligand effects in platinum-amyloid-β coordination

scientific article published on 2 May 2017

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches.

scientific article published on 11 December 2015

Probing the skin permeation of fish oil/EPA and ketoprofen

scientific article published on 12 February 2007

Properties of interatomic surfaces: relation to bond energies

scientific article published on 14 September 2005

QM/MM investigation into binding of square-planar platinum complexes to DNA fragments.

scientific article published on 9 July 2009

Quantum chemical molecular dynamics and metadynamics simulation of aluminium binding to amyloid-β and related peptides

scientific article published on 05 February 2020

Quantum-Chemical Design of Cryptand-like Ditopic Salt Binders

scientific article published on 01 March 2006

Relationships between Electron Density and Magnetic Properties in Water-Bridged Dimetal Complexes

article

Revisiting [PtCl₂(cis-1,4-DACH)]: an underestimated antitumor drug with potential application to the treatment of oxaliplatin-refractory colorectal cancer.

scientific article

Self-assembly of singlet-emitting double-helical silver dimers: the curious coordination chemistry and fluorescence of bisquinolylpyridone.

scientific article published on 16 February 2018

Small-molecule G-quadruplex interactions: Systematic exploration of conformational space using multiple molecular dynamics.

scientific article published on December 2013

Solution phase, solid state, and theoretical investigations on the MacMillan imidazolidinone.

scientific article

Spin-Component Scaling Methods for Weak and Stacking Interactions

scientific article published on 01 January 2007

Stabilization of Al(III) solutions by complexation with cacodylic acid: speciation and binding features.

scientific article published on 21 October 2015

Stereoelectronic control of photophysics: red and yellow axial and equatorial anomers of a rhenium-quinoline complex.

scientific article published on 15 June 2015

Structure determination of bound nitrogen-based adducts with copper(II) acetylacetonato; an EPR, ENDOR and DFT study

scientific article published on May 2015

Studies on Log Po/w of Quinoxaline di-N-Oxides: A Comparison of RP-HPLC Experimental and Predictive Approaches

scientific article published on 13 September 2011

Synthesis and Structural Characterization of Thermally Stable Group 13 Hydride Complexes Derived from a Gallium(I) Carbene Analogue

article

Synthesis and reactivity of N,N'-1,4-diazabutadiene derived borocations

scientific article published on 01 October 2016

Synthesis, Structural Characterization, and Theoretical Studies of Complexes of Magnesium and Calcium with Gallium Heterocycles

scientific article published on 01 April 2006

Synthesis, characterisation and theoretical studies of amidinato-indium(i) and thallium(i) complexes: isomers of neutral group 13 metal(i) carbene analogues

scientific article published on 21 June 2005

The RP-HPLC measurement and QSPR analysis of logP(o/w) values of several Pt(II) complexes.

scientific article published in July 2006

The effect of intramolecular interactions on hydrogen bond acidityElectronic supplementary information (ESI) available: summary of retrained regression using DFT methods. See http://www.rsc.org/suppdata/ob/b3/b300598d/

scientific article published on 01 April 2003

Theoretical Prediction of Partition Coefficients via Molecular Electrostatic and Electronic Properties

scientific article published on 01 May 2004

Theoretical Prediction of the Hydrogen-Bond Basicity pKHB

scientific article published on 01 January 2002

Theoretical insight into the antioxidant properties of melatonin and derivatives

scientific article published on 28 August 2014

Theoretical modelling of epigenetically modified DNA sequences

scientific article published on 24 February 2015

Theoretical prediction of a peptide binding to major histocompatibility complex II.

scientific article published on 8 June 2010

Thiocyanate complexes of uranium in multiple oxidation states: a combined structural, magnetic, spectroscopic, spectroelectrochemical, and theoretical study

scientific article published on 29 July 2014

Understanding the structural and dynamic consequences of DNA epigenetic modifications: computational insights into cytosine methylation and hydroxymethylation

scientific article

Using substituted cyclometalated quinoxaline ligands to finely tune the luminescence properties of iridium(III) complexes.

scientific article

Water soluble, cyclometalated Pt(ii)-Ln(iii) conjugates towards novel bimodal imaging agents

scientific article

List of works by Jamie Platts

A combined NMR and molecular dynamics simulation study to determine the conformational properties of agonists and antagonists against experimental autoimmune encephalomyelitis.

A comparison of the experimental and theoretical charge density distributions in two polymorphic modifications of piroxicam

A computational investigation of orbital overlap versus energy degeneracy covalency in [UE2]2+ (E = O, S, Se, Te) complexes

A multilevel theoretical study to disclose the binding mechanisms of gold(III) bipyridyl compounds as selective aquaglyceroporin inhibitors.

A putative bioactive conformation for the altered peptide ligand of myelin basic protein and inhibitor of experimental autoimmune encephalomyelitis [Arg91, Ala96] MBP87-99.

A regioselective multicomponent protocol for the synthesis of novel bioactive 4-hydroxyquinolin-2(1H)-one grafted monospiropyrrolidine and thiapyrrolizidine hybrids

Amidine functionalized phosphines: tuneable ligands for transition metals.

An ENDOR and DFT analysis of hindered methyl group rotations in frozen solutions of bis(acetylacetonato)-copper(II).

Analogies between the Reactivities of an Anionic Gallium(I) Heterocycle and N-Heterocyclic Carbenes Toward Metallocenes

Anion⋅⋅⋅Si interactions in an inverse sandwich complex: a computational study.

Antiproliferative activity of a series of cisplatin-based Pt(IV)-acetylamido/carboxylato prodrugs

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides.

Blue rhenium tricarbonyl DPPZ complexes - low energy charge-transfer absorption at tissue-penetrating wavelengths.

Calculating interaction energies in transition metal complexes with local electron correlation methods.

Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Møller-Plesset perturbation theory.

Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods.

Calculation of the Hydrophobicity of Platinum Drugs

Cationic, luminescent cyclometalated iridium(iii) complexes based on substituted 2-phenylthiazole ligands

Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding.

Comparison of Proposed Putative Active Conformations of Myelin Basic Protein Epitope 87−99 Linear Altered Peptide Ligands by Spectroscopic and Modelling Studies: The Role of Positions 91 and 96 in T-Cell Receptor Activation

Computational evidence for structural consequences of kiteplatin damage on DNA.

Computational study of iminium ion formation: effects of amine structure

Correction: Experimental and theoretical charge density distribution in Pigment Yellow 101

Correlation and estimation of gas-chloroform and water-chloroform partition coefficients by a linear free energy relationship method.

Cyclometalated cinchophen ligands on iridium(III): towards water-soluble complexes with visible luminescence.

DNA fragment conformations in adducts with Kiteplatin

Deoxycyanamidation of Alcohols with N-Cyano-N-phenyl-p-methylbenzenesulfonamide (NCTS).

Design and Synthesis of Non-Peptide Mimetics Mapping the Immunodominant Myelin Basic Protein (MBP83-96) Epitope to Function as T-Cell Receptor Antagonists.

Efficient and accurate theoretical methods to investigate anion-π interactions in protein model structures.

Enhanced pi ... pi interactions in alpha,beta-unsaturated carbonyls.

Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors.

Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic Carbene Analogue

Experimental and Theoretical Charge Density Distribution in Two Ternary Cobalt(III) Complexes of Aromatic Amino Acids

Experimental and Theoretical Charge Density Studies of 8-Hydroxyquinoline Cocrystallized with Salicylic Acid

Experimental and Theoretical Charge Density Study of Chemical Bonding in a Co Dimer Complex

Experimental and theoretical charge density distribution in Pigment Yellow 101.

Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex

Fingerprinting the oxidation state of U(iv) by emission spectroscopy

Fluorine–Fluorine Interactions in the Solid State: An Experimental and Theoretical Study

Four-Membered Group 13 Metal(I) N-Heterocyclic Carbene Analogues: Synthesis, Characterization, and Theoretical Studies

From Ligand to Phosphor: Rapid, Machine-Assisted Synthesis of Substituted Iridium(III) Pyrazolate Complexes with Tuneable Luminescence

Gas-Phase DNA Oligonucleotide Structures. A QM/MM and Atoms in Molecules Study

How to obtain Pt(iv) complexes suitable for conjugation to nanovectors from the oxidation of [PtCl(terpyridine)].

Hybrid density functional theory for pi-stacking interactions: application to benzenes, pyridines, and DNA bases.

Hydrogen Bond Structural Group Constants

Hydrogen bonding, solvation, and hydrolysis of cisplatin: a theoretical study.

Improving catalyst activity in secondary amine catalysed transformations

Insights into DNA binding of ruthenium arene complexes: role of hydrogen bonding and pi stacking.

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

Interstrand DNA covalent binding of two dinuclear Ru(ii) complexes. Influence of the extra ring of the bridging ligand on the DNA interaction and cytotoxic activity

Investigation of Steric Influences on Hydrogen-Bonding Motifs in Cyclic Ureas by Using X-Ray, Neutron, and Computational Methods

Ion Binding to Quadruplex DNA Stems. Comparison of MM and QM Descriptions Reveals Sizable Polarization Effects Not Included in Contemporary Simulations

It's all about Me: methyl-induced control of coordination stereochemistry by a flexible tridentate N,C,N′ ligand

Kinetics of iminium ion catalysis.

Ligand field molecular dynamics simulation of Pt(II)-phenanthroline binding to N-terminal fragment of amyloid-β peptide.

Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination

Metal Binding to Amyloid-β1-42: A Ligand Field Molecular Dynamics Study

Modeling of Platinum-Aryl Interaction with Amyloid-β Peptide

Modulation of stacking interactions by transition-metal coordination: ab initio benchmark studies.

Molecular dynamics at the receptor level of immunodominant myelin basic protein epitope 87–99 implicated in multiple sclerosis and its antagonists altered peptide ligands: Triggering of immune response

Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure

Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes.

NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies.

Non-covalent interactions of uranyl complexes: a theoretical study

Novel C-H···C contacts involving 3,5-dimethylpyrazole ligands in a tetracoordinate Co(II) complex.

Novel Properties from Experimental Charge Densities: An Application to the Zwitterionic Neurotransmitter Taurine

On the roles of protic solvents in imidazolidinone-catalyzed transformations

Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities.

Permeability through DOPC/dodecane membranes: measurement and LFER modelling.

Phosphorescent, Cyclometalated Cinchophen-Derived Platinum Complexes: Syntheses, Structures, and Electronic Properties.

Prediction of ligand effects in platinum-amyloid-β coordination

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches.

Probing the skin permeation of fish oil/EPA and ketoprofen

Properties of interatomic surfaces: relation to bond energies