Dr James Platts

Professor of Computational and Physical Chemistry

School of Chemistry

: Platts@cardiff.ac.uk
: +44 29208 74950

Theoretical studies of non-covalent interactions, including hydrogen bonding and π-stacking, and their role in biological and drug molecules
Molecular properties to describe and predict and inter- and intramolecular interactions
Prediction of solvation and transport of pharmaceutical and industrial compounds
Theoretical investigation of chemical bonding and reactivity in organic and inorganic compounds

2015

Lari, M. et al. 2015. Stabilization of Al(iii) solutions by complexation with cacodylic acid: speciation and binding features. Physical Chemistry Chemical Physics 17(44), pp. 29803-29813. (10.1039/C5CP04717J)
Stacey, O. J. et al. 2015. Water soluble, cyclometalated Pt(II)–Ln(III) conjugates towards novel bimodal imaging agents. Chemical Communications 51(61), pp. 12305-12308. (10.1039/C5CC02623G)
Steel, H. L., Allinson, S. L., Andre, J., Coogan, M. P. and Platts, J. A. 2015. Platinum trimethyl bipyridyl thiolates - new, tunable, red- to near IR emitting luminophores for bioimaging applications. Chemical Communications 51(57), pp. 11441-11444. (10.1039/C5CC04003E)
Stacey, O. J., Platts, J. A., Coles, S. J., Horton, P. N. and Pope, S. J. A. 2015. Phosphorescent, cyclometalated cinchophen-derived platinum complexes: syntheses, structures, and electronic properties. Inorganic Chemistry, article number: 150619121705005. (10.1021/acs.inorgchem.5b00817)
Platel, R. H., Coogan, M. P. and Platts, J. A. 2015. Stereoelectronic control of photophysics: red and yellow axial and equatorial anomers of a rhenium-quinoline complex. Dalton Transactions 44(26), pp. 11700-11704. (10.1039/C5DT02136G)
Omorodion, H., Twamley, B., Platts, J. A. and Baker, R. J. 2015. Further evidence on the importance of fluorous-fluorous interactions in supramolecular chemistry: a combined structural and computational study. Crystal Growth and Design 15(6), pp. 2835-2841., article number: 150501113611006. (10.1021/acs.cgd.5b00254)
Carter, E., Sharples, K. M., Platts, J. A. and Murphy, D. M. 2015. Structure determination of bound nitrogen-based adducts with copper(ii) acetylacetonato; an EPR, ENDOR and DFT study. Physical Chemistry Chemical Physics 17(17), pp. 11445-11454. (10.1039/C5CP00559K)
Margiotta, N. et al. 2015. DNA fragment conformations in adducts with Kiteplatin. Dalton Transactions 44(8), pp. 3544-3556. (10.1039/C4DT01796J)
Hibbs, D., Du, J. J., Váradi, L., Tan, J., Zhao, Y., Groundwater, P. W. and Platts, J. A. 2015. Experimental and theoretical charge density distribution in pigment yellow 101. Physical Chemistry Chemical Physics 17(6), pp. 4677-4686. (10.1039/C4CP04302B)
Carvalho, A. T. P., Gouveia, M. L., Raju Kanna, C., Wärmländer, S. K. T. S., Platts, J. A. and Kamerlin, S. C. L. 2015. Theoretical modelling of epigenetically modified DNA sequences. F1000Research 4, article number: 52. (10.12688/f1000research.6148.1)
Carvalho, A. T. P., Gouveia, L., Kanna, C. R., Wärmländer, S. K. T. S., Platts, J. A. and Kamerlin, S. C. L. 2015. Understanding the structural and dynamic consequences of DNA epigenetic modifications: Computational insights into cytosine methylation and hydroxymethylation. Epigenetics 9(12), pp. 1604-1612. (10.4161/15592294.2014.988043)
Mutter, S. T., Margiotta, N., Papadia, P. and Platts, J. A. 2015. Computational evidence for structural consequences of kiteplatin damage on DNA. Journal of Biological Inorganic Chemistry 20(1), pp. 35. (10.1007/s00775-014-1207-5)
Stokes, E. C. et al. 2015. Cationic, luminescent cyclometalated iridium(iii) complexes based on substituted 2-phenylthiazole ligands. Dalton Transactions 44(18), pp. 8488-8496. (10.1039/C4DT03054K)
Du, J. J., Váradi, L., Tan, J., Zhao, Y., Groundwater, P. W., Platts, J. A. and Hibbs, D. E. 2015. Correction: Experimental and theoretical charge density distribution in Pigment Yellow 101. Physical Chemistry Chemical Physics 17(9), pp. 6667. (10.1039/C5CP90018B)

2014

Wu, L., Jones, C., Stasch, A., Platts, J. A. and Overgaard, J. 2014. Non-nuclear attractor in a molecular compound under external pressure. European Journal of Inorganic Chemistry 2014(32), pp. 5536-5540. (10.1002/ejic.201402606)
Overgaard, J. et al. 2014. Relationships between electron density and magnetic properties in water-bridged dimetal complexes. Inorganic Chemistry 53(21), pp. 11531-11539. (10.1021/ic501411w)
Brazier, J. B. et al. 2014. Improving catalyst activity in secondary amine catalysed transformations. Organic & Biomolecular Chemistry 13(1), pp. 133-141. (10.1039/C4OB01916D)
Johns, J. J. and Platts, J. A. 2014. Theoretical insight into the antioxidant properties of melatonin and derivatives. Organic and Biomolecular Chemistry 12, pp. 7820-7827. (10.1039/C4OB01396D)
Senthil Kumar, G., Satheeshkumar, R., Kaminsky, W., Platts, J. A. and Rajendra Prasad, K. J. 2014. A facile regioselective 1,3-dipolar cycloaddition protocol for the synthesis of new class of quinolinyl dispiro heterocycles. Tetrahedron Letters 55(40), pp. 5475-5480. (10.1016/j.tetlet.2014.08.036)
Hashem, E., Platts, J. A., Hartl, F., Lorusso, G., Evangelisti, M., Schulzke, C. and Baker, R. J. 2014. Thiocyanate complexes of uranium in multiple oxidation states: a combined structural, magnetic, spectroscopic, spectroelectrochemical and theoretical study. Inorganic Chemistry 53(16), pp. 8624-8637. (10.1021/ic501236j)
Sankaran, M., Uvarani, C., Chandraprakash, K., Lekshmi, S. U., Suparna, S., Platts, J. A. and Mohan, P. S. 2014. A regioselective multicomponent protocol for the synthesis of novel bioactive 4-hydroxyquinolin-2(1H)-one grafted monospiropyrrolidine and thiapyrrolizidine hybrids. Molecular Diversity 18(2), pp. 269-283. (10.1007/s11030-013-9498-y)
Zhang, W. et al. 2014. An investigation of the scope of the 1,7-electrocyclization of α,β:γ,δ-conjugated azomethine ylides. Tetrahedron 70(22), pp. 3621-3629. (10.1016/j.tet.2014.03.078)
Gkionis, K., Kruse, H., Platts, J. A., Mladek, A., Koca, J. and Sponer, J. 2014. Ion binding to quadruplex DNA stems. Comparison of MM and QM descriptions reveals sizable polarization effects not included in contemporary simulations. Journal of Chemical Theory and Computation 10(3), pp. 1326-1340. (10.1021/ct4009969)
Kariuki, B., Platts, J. A. and Newman, P. D. 2014. It's all about Me: methyl-induced control of coordination stereochemistry by a flexible tridentate N,C,N′ ligand. Dalton Transactions 43(7), pp. 2971-2978. (10.1039/c3dt52841c)
Robertazzi, A., Platts, J. A. and Gamez, P. 2014. Anion⋅⋅⋅Si interactions in an inverse sandwich complex: a computational study. ChemPhysChem 15(5), pp. 912-917. (10.1002/cphc.201400018)
Thorp-Greenwood, F. L., Platts, J. A. and Coogan, M. P. 2014. Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes. Polyhedron 67, pp. 505-512. (10.1016/j.poly.2013.09.033)
Meleshko, G., Kulhavy, J., Paul, A., Willock, D. J. and Platts, J. A. 2014. All-atom molecular dynamics simulation of HPMA polymers. RSC Advances 4(14), pp. 7003-7012. (10.1039/c3ra46386a)

2013

Husby, J., Todd, A. K., Platts, J. A. and Neidle, S. 2013. Small-molecule G-quadruplex interactions: Systematic exploration of conformational space using multiple molecular dynamics. Biopolymers 99(12), pp. 989-1005. (10.1002/bip.22340)
Platts, J. A., Thomsen, M. K. and Overgaard, J. 2013. Electron localisation in Ga-Heterocyclic compounds. Zeitschrift für anorganische und allgemeine Chemie 639(11), pp. 1979-1984. (10.1002/zaac.201200498)
Sharples, K. M., Carter, E., Hughes, C. E., Harris, K. D. M., Platts, J. A. and Murphy, D. M. 2013. An ENDOR and DFT analysis of hindered methyl group rotations in frozen solutions of bis(acetylacetonato)-copper(ii). Physical Chemistry Chemical Physics 15(36), pp. 15214-15222. (10.1039/c3cp52464g)
Henry, K. E. et al. 2013. Emission wavelength variation with changes in excitation in a Re(i)-bisthiazole ligand complex that breaks the Kasha-Vavilov rule. Chemical Science 4(6), pp. 2490-2495. (10.1039/c3sc22070b)
Smith, R. A., Stokes, E. C., Langdon-Jones, E. E., Platts, J. A., Kariuki, B., Hallett, A. J. and Pope, S. J. A. 2013. Cyclometalated cinchophen ligands on iridium(iii): towards water-soluble complexes with visible luminescence. Dalton Transactions 42(28), pp. 10347-10357. (10.1039/c3dt51098k)
Pritchard, V. E. et al. 2013. Simple Polyphenyl Zirconium and Hafnium Metallocene Room-Temperature Lumophores for Cell Imaging. Organometallics 32(12), pp. 3566-3569. (10.1021/om400212y)
Gkionis, K., Mutter, S. and Platts, J. A. 2013. QM/MM description of platinum-DNA interactions: comparison of binding and DNA distortion of five drugs. RSC Advances 3(12), pp. 4066-4073. (10.1039/c3ra23041d)
Langdon-Jones, E. E., Hallett, A. J., Routledge, J. D., Crole, D. A., Ward, B. D., Platts, J. A. and Pope, S. J. A. 2013. Using substituted cyclometalated quinoxaline ligands to finely tune the luminescence properties of iridium(III) complexes. Inorganic Chemistr 52(1), pp. 448-456. (10.1021/ic301853t)
Morris, J. L., Reddington, S. C., Murphy, D. M., Jones, D. D., Platts, J. A. and Tippmann, E. M. 2013. Aryl azide photochemistry in defined protein environments. Organic Letters 15(4), pp. 728-731. (10.1021/ol3028779)
Jones, G., Robertazzi, A. and Platts, J. A. 2013. Efficient and accurate theoretical methods to investigate anion-π interactions in protein model structures. Journal of Physical Chemistry B 117(12), pp. 3315-3322. (10.1021/jp400345s)
Hashem, E. et al. 2013. Emission spectroscopy of uranium(iv) compounds: a combined synthetic, spectroscopic and computational study. RSC Advances 3(13), pp. 4350-4361. (10.1039/c3ra22712j)
Ermondi, G., Caron, G., Ravera, M., Gabano, E., Bianco, S., Platts, J. A. and Osella, D. 2013. Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(iv) complexes. Dalton Transactions 42(10), pp. 3482-3489. (10.1039/c2dt32360e)
Platts, J. A., Hill, J. G., Riley, K. E., Rezác, J. and Hobza, P. 2013. Basis set dependence of interaction energies computed using composite post-MP2 Methods. Journal of Chemical Theory and Computation 9(1), pp. 330-337. (10.1021/ct300842d)
Carter, E. et al. 2013. Formation of [Cr(CO)x(Ph2PN(iPr)PPh2)]+Structural Isomers by Reaction of Triethylaluminum with a ChromiumN,N-Bis(diarylphosphino)amine Complex [Cr(CO)4(Ph2PN(iPr)PPh2)]+: An EPR and DFT Investigation. Organometallics 32(6), pp. 1924-1931. (10.1021/om400029y)
Hashem, E., Lorusso, G., Evangelisti, M., McCabe, T., Schulzke, C., Platts, J. A. and Baker, R. J. 2013. Fingerprinting the oxidation state of U(IV) by emission spectroscopy. Dalton Transactions 41, pp. 14677-14680. (10.1039/c3dt52151f)
McCormick, L. J., McDonnell-Worth, C., Platts, J. A., Edwards, A. J. and Turner, D. R. 2013. Investigation of steric influences on hydrogen-bonding motifs in cyclic ureas by using x-ray, neutron, and computational methods. Chemistry - An Asian Journal 8(11), pp. 2642-2651. (10.1002/asia.201300530)

2012

Platts, J. A., Ravera, M., Gabano, E., Sardi, M., Bianco, S. and Osella, D. 2012. Solvolysis of a series of cisplatin-like complexes - comparison between DNA-biosensor and conductivity data. European Journal of Inorganic Chemistry 2012(34), pp. 5625-5631. (10.1002/ejic.201200677)
Futera, Z., Platts, J. A. and Burda, J. V. 2012. Binding of piano-stool Ru(II) complexes to DNA; QM/MM study. Journal of Computational Chemistry 33(26), pp. 2092-2101. (10.1002/jcc.23045)
Routledge, J. D., Hallett, A. J., Platts, J. A., Horton, P. N., Coles, S. J. and Pope, S. J. A. 2012. Tuning the electronics of phosphorescent, amide-functionalized, cyclometalated IrIII complexes: Syntheses, structures, spectroscopy and theoretical Studies. European Journal of Inorganic Chemistry 2012(25), pp. 4065-4075. (10.1002/ejic.201200647)
Gkionis, K. and Platts, J. A. 2012. QM/MM studies of cisplatin complexes with DNA dimer and octamer. Computational and Theoretical Chemistry 993, pp. 60-65. (10.1016/j.comptc.2012.05.034)
Platts, J. A., Maarof, H., Harris, K. D. M., Lim, G. K. and Willock, D. J. 2012. The effect of intermolecular hydrogen bonding on the planarity of amides. Physical Chemistry Chemical Physics 14(34), pp. 11944-11952. (10.1039/c2cp41716b)
Nguyen, T. H., Howard, S. T., Hanrahan, J. R., Groundwater, P. W., Platts, J. A. and Hibbs, D. E. 2012. Experimental and Theoretical Charge Density Distribution in a Host-Guest System: Synthetic Terephthaloyl Receptor Complexed to Adipic Acid. The Journal of Physical Chemistry A 116(23), pp. 5618-5628. (10.1021/jp210803m)
Baker, R. J., Colavita, P. E., Murphy, D. M., Platts, J. A. and Wallis, J. D. 2012. Fluorine-fluorine interactions in the solid state: an experimental and theoretical Study. The Journal of Physical Chemistry A 116(5), pp. 1435-1444. (10.1021/jp2099976)
Griffith, D. M., Bíró, L., Platts, J. A., Müller-Bunz, H., Farkas, E. and Buglyó, P. 2012. Synthesis and solution behaviour of stable mono-, di- and trinuclear Pd(II) complexes of 2,5-pyridinedihydroxamic acid: X-ray crystal structure of a novel Pd(II) hydroxamato complex. Inorganica Chimica Acta 380, pp. 291-300. (10.1016/j.ica.2011.09.050)
Riley, K. E., Platts, J. A., Řezáč, J., Hobza, P. and Hill, J. G. 2012. Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions. The Journal of Physical Chemistry A 116(16), pp. 4159-4169. (10.1021/jp211997b)
Nguyen, T. H., Groundwater, P. W., Platts, J. A. and Hibbs, D. E. 2012. Experimental and Theoretical Charge Density Studies of 8-Hydroxyquinoline Cocrystallized with Salicylic Acid. The Journal of Physical Chemistry A 116(13), pp. 3420-3427. (10.1021/jp2108076)
Margiotta, N. et al. 2012. Revisiting [PtCl2(cis-1,4-DACH)]: an underestimated antitumor drug with potential application to the treatment of oxaliplatin-refractory colorectal cancer. Journal of Medicinal Chemistry 55(16), pp. 7182-7192. (10.1021/jm3006838)

2011

Mutter, S. T. and Platts, J. A. 2011. Density functional theory studies of interactions of ruthenium arene complexes with base pair steps. Journal of Physical Chemistry A 115(41), pp. 11293-11302. (10.1021/jp2049487)
Moreno, E. et al. 2011. Studies on log pow of quinoxaline di-N-Oxides: a comparison of RP-HPLC experimental and predictive approaches. Molecules 16(9), pp. 7893-7908. (10.3390/molecules16097893)
Platts, J. A. et al. 2011. Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes. Journal of Biological Inorganic Chemistry 16(3), pp. 361-372. (10.1007/s00775-010-0731-1)
Edwards, P. G., Kariuki, B., Limon, M. D., Ooi, L., Platts, J. A. and Newman, P. D. 2011. Metal complexes of a structurally embellished phosphinane ligand: an assessment of stereoelectronic effects. European Journal of Inorganic Chemistry 2011(8), pp. 1230-1239. (10.1002/ejic.201001170)
McDyre, L. et al. 2011. Intramolecular formation of a CrI(bis-arene) species via TEA activation of [Cr(CO)4(Ph2P(C3H6)PPh2)]+: sn EPR and DFT investigation. Organometallics 30(17), pp. 4505-4508. (10.1021/om2006062)
Platts, J. A., Overgaard, J., Jones, C., Iversen, B. B. and Stasch, A. 2011. First experimental characterization of a non-nuclear attractor in a dimeric magnesium(I) compound. Journal of Physical Chemistry A 115(2), pp. 194-200. (10.1021/jp109547w)
Brazier, J. B., Jones, K. M., Platts, J. A. and Tomkinson, N. C. O. 2011. On the roles of protic solvents in imidazolidinone-catalyzed transformations. Angewandte Chemie. International Edition 50(7), pp. 1613-1616. (10.1002/anie.201005892)
Carr, J. M., Duggan, P. J., Humphrey, D. G., Platts, J. A. and Tyndall, E. M. 2011. Wood protection properties of quaternary ammonium spiroborate esters derived from alkyl tartrates. Australian Journal of Chemistry 64(4), pp. 495-502. (10.1071/CH11022)
Brazier, J. B. et al. 2011. Iminium ion catalysis: direct comparison of imidazolidinone and diarylprolinol ether reactivity. Tetrahedron Letters 52(21), pp. 2783-2785. (10.1016/j.tetlet.2011.03.129)
Overgaard, J., Jones, C., Dange, D. and Platts, J. A. 2011. Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic Carbene Analogue. Inorganic Chemistry 50(17), pp. 8418-8426. (10.1021/ic2009946)
Chakravorty, S., Platts, J. A. and Das, B. K. 2011. Novel C-H-C contacts involving 3,5-dimethylpyrazole ligands in a tetracoordinate Co(ii) complex. Dalton Transactions 40(43), pp. 11605-11612. (10.1039/c1dt10948k)

2010

Aldulaijan, S. and Platts, J. A. 2010. Theoretical prediction of a peptide binding to major histocompatibility complex II. Journal of Molecular Graphics and Modelling 29(2), pp. 240-245. (10.1016/j.jmgm.2010.05.010)
Mutter, S. T. and Platts, J. A. 2010. Modulation of stacking interactions by transition-metal coordination: ab initio benchmark studies. Chemistry - A European Journal 16(18), pp. 5391-5399. (10.1002/chem.200902813)
Platts, J. A. and Hill, J. G. 2010. Non-covalent interactions using local correlation methods: energy partitioning, geometry optimisation and harmonic frequency calculations. Molecular Physics 108(11), pp. 1497-1504. (10.1080/00268971003757977)
Carr, J. M., Duggan, P. J., Humphrey, D. G., Platts, J. A. and Tyndall, E. M. 2010. Wood protection properties of quaternary ammonium arylspiroborate esters derived from naphthalene 2,3-Diol, 2,2 '-Biphenol and 3-Hydroxy-2-naphthoic acid. Australian Journal of Chemistry 63(10), pp. 1423-1429. (10.1071/CH10132)

2009

Brazier, J. B., Evans, G. J. S., Gibbs, T. J. K., Coles, S. J., Hursthouse, M. B., Platts, J. A. and Tomkinson, N. C. O. 2009. Solution phase, solid state, and theoretical investigations on the MacMillan imidazolidinone. Organic Letters 11(1), pp. 133-136. (10.1021/ol802512y)
Fallis, I. A. et al. 2009. Locus-specific microemulsion catalysts for sulfur mustard (HD) chemical warfare agent decontamination. Journal of the American Chemical Society 131(28), pp. 9746-9755. (10.1021/ja901872y)
Gkionis, K., Hill, J. G., Oldfield, S. P. and Platts, J. A. 2009. Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities. Journal of Molecular Modeling 15(9), pp. 1051-1060. (10.1007/s00894-009-0459-4)
Gkionis, K. and Platts, J. A. 2009. QM/MM investigation into binding of square-planar platinum complexes to DNA fragments. Journal of Biological Inorganic Chemistry 14(8), pp. 1165-1174. (10.1007/s00775-009-0560-2)
Hill, J. G. and Platts, J. A. 2009. Local electron correlation descriptions of the intermolecular stacking interactions between aromatic intercalators and nucleic acids. Chemical Physics Letters 479(4-6), pp. 279-283. (10.1016/j.cplett.2009.08.021)
Hill, J. G. and Platts, J. A. 2009. Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements. Journal of Chemical Theory and Computation 5(3), pp. 500-505. (10.1021/ct8005584)
Platts, J. A. and Gkionis, K. 2009. NMR shielding as a probe of intermolecular interactions: ab initio and density functional theory studies. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 11(44), pp. 10331-10339. (10.1039/B822560E)
Brazier, J. B. et al. 2009. The α-effect in cyclic secondary amines: new scaffolds for iminium ion accelerated transformations. Tetrahedron 65(48), pp. 9961-9966. (10.1016/j.tet.2009.10.009)
Overgaard, J., Platts, J. A. and Iversen, B. B. 2009. Experimental and theoretical charge-density study of a tetranuclear cobalt carbonyl complex. Acta Crystallographica Section B Structural Science 65(6), pp. 715-723. (10.1107/S0108768109045091)

2008

Laimou, D., Mantzourani, E. D., Platts, J. A., Matsoukas, M. T., Troganis, A. and Tselios, T. 2008. Molecular modeling of GnRH analogues in DMSO solution using nuclear magnetic resonance (NMR) and molecular dynamics (MD) [Abstract]. Journal of Peptide Science 14(S1), pp. 128-129. (10.1002/psc.1090)
Evans, G. J., Gibbs, T. J., Jenkins, R. L., Coles, S. J., Hursthouse, M. B., Platts, J. A. and Tomkinson, N. C. O. 2008. Kinetics of iminium ion catalysis. Angewandte Chemie. International Edition 47(15), pp. 2820-2823. (10.1002/anie.200705539)
Gkionis, K., Platts, J. A. and Hill, J. G. 2008. Insights into DNA binding of ruthenium arene complexes: Role of hydrogen bonding and π stacking. Inorganic Chemistry 47(9), pp. 3893-3902. (10.1021/ic702459h)
Hill, J. G. and Platts, J. A. 2008. Calculating interaction energies in transition metal complexes with local electron correlation methods. Journal of Chemical Physics 129(13) (10.1063/1.2982790)
Hill, J. G. and Platts, J. A. 2008. Calculating stacking interactions in nucleic acid base-pair steps using spin-component scaling and local second order Moller-Plesset perturbation theory. Physical Chemistry Chemical Physics 10(19), pp. 2785-2791. (10.1039/b718691f)
Hill, J. G. and Platts, J. A. 2008. Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn. The Journal of Chemical Physics 128(4), article number: 44104. (10.1063/1.2826348)
Overgaard, J., Clausen, H. F., Platts, J. A. and Iversen, B. B. 2008. Experimental and theoretical charge density study of chemical bonding in a Co dimer complex. Journal of the American Chemical Society 130(12), pp. 3834-3843. (10.1021/ja076152c)
Tetko, I. V., Jaroszewicz, I., Platts, J. A. and Kuduk-Jaworska, J. 2008. Calculation of lipophilicity for Pt(II) complexes: Experimental comparison of several methods. Journal of Inorganic Biochemistry 102(7), pp. 1424-1437. (10.1016/j.jinorgbio.2007.12.029)

2007

Overgaard, J. et al. 2007. Experimental and theoretical charge density distribution in two ternary cobalt(III) complexes of aromatic amino acids. Journal of Physical Chemistry A 111(40), pp. 10123-10133. (10.1021/jp068621n)
Platts, J. A., Evans, G. J. S., Coogan, M. P. and Overgaard, J. 2007. Electronic Structure of the Alkyne-Bridged Dicobalt Hexacarbonyl Complex Co2 μ-C2H2 (CO)6: Evidence for Singlet Diradical Character and Implications for Metal−Metal Bonding. Inorganic Chemistry 46(16), pp. 6291-6298. (10.1021/ic070278t)
Hill, J. G. and Platts, J. A. 2007. Spin-component scaling methods for weak and stacking interactions. Journal of Chemical Theory and Computation 3(1), pp. 80-85. (10.1021/ct6002737)
Mantzourani, E. D., Platts, J. A., Brancale, A., Mavromoustakos, T. M. and Tselios, T. V. 2007. 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. Journal of Molecular Graphics and Modelling 26(2), pp. 471-481. (10.1016/j.jmgm.2007.02.004)
Thomas, C. P., Platts, J. A., Tatchell, T. and Heard, C. M. 2007. Probing the skin permeation of fish oil/EPA and ketoprofen 1. NMR spectroscopy and molecular modelling. International Journal of Pharmaceutics 338(1-2), pp. 207-212. (10.1016/j.ijpharm.2007.02.006)
Oldfield, S. P., Hall, M. D. and Platts, J. A. 2007. Calculation of lipophilicity of a large, diverse dataset of anticancer platinum complexes and the relation to cellular uptake. Journal of Medicinal Chemistry 50(21), pp. 5227-5237. (10.1021/jm0708275)

2006

Mantzourani, E. D., Tselios, T. V., Grdadolnik, S. G., Brancale, A., Platts, J. A., Matsoukas, J. M. and Mavromoustakos, T. M. 2006. A putative bioactive conformation for the altered peptide ligand of myelin basic protein and inhibitor of experimental autoimmune encephalomyelitis [Arg91, Ala96] MBP87–99. Journal of Molecular Graphics and Modelling 25(1), pp. 17-29. (10.1016/j.jmgm.2005.09.010)
Hill, J. G., Platts, J. A. and Werner, H. 2006. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. Physical Chemistry Chemical Physics 8(35), pp. 4072-4078. (10.1039/b608623c)
Robertazzi, A. and Platts, J. A. 2006. A QM/MM Study of Cisplatin-DNA Oligonucleotides: From Simple Models to Realistic Systems. Chemistry - A European Journal 12(22), pp. 5747-5756. (10.1002/chem.200501566)
Jones, C., Junk, P. C., Platts, J. A. and Stasch, A. 2006. Four-Membered Group 13 Metal(I) N-Heterocyclic Carbene Analogues: Synthesis, Characterization, and Theoretical Studies. Journal of the American Chemical Society 128(7), pp. 2206-2207. (10.1021/ja057967t)
Cavill, J. L., Elliott, R. L., Evans, G. J. S., Jones, I. L., Platts, J. A., Ruda, A. M. and Tomkinson, N. C. O. 2006. The α-effect in iminium ion catalysis. Tetrahedron 62(2-3), pp. 410-421. (10.1016/j.tet.2005.08.110)
Evans, G. J. S., White, K., Platts, J. A. and Tomkinson, N. C. O. 2006. Computational study of iminium ion formation: effects of amine structure. Organic & Biomolecular Chemistry 4(13), pp. 2616-2627. (10.1039/B602645A)
Mantzourani, E. D. et al. 2006. 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. Journal of Medicinal Chemistry 49(23), pp. 6683-6691. (10.1021/jm060040z)
Pan, Z., Xu, M., Cheung, E. Y., Platts, J. A., Harris, K. D. M., Constable, E. C. and Housecroft, C. E. 2006. Solid-state structural properties of 2,4,6-trimethoxybenzene derivatives, determined directly from powder X-ray diffraction data in conjunction with other techniques. Journal of Solid State Chemistry 179(10), pp. 3214-3223. (10.1016/j.jssc.2006.06.009)

2005

Robertazzi, A. and Platts, J. A. 2005. Binding of transition metal complexes to guanine and guanine-cytosine: hydrogen bonding and covalent effects. Journal of Biological Inorganic Chemistry 10(8), pp. 854-866. (10.1007/s00775-005-0034-0)
Jones, C. J., Junk, P. C., Platts, J. A., Rathmann, D. and Stasch, A. 2005. Synthesis, characterisation and theoretical studies of amidinato-indium(I) and thallium(I) complexes: isomers of neutral group 13 metal(I) carbene analogues. Dalton Transactions(15), pp. 2497-2499. (10.1039/B507242E)
Carr, J. M., Duggan, P. J., Humphrey, D. G., Platts, J. A. and Tyndall, E. M. 2005. Quaternary ammonium arylspiroborate esters as organo-soluble, environmentally benign wood protectants. Australian Journal of Chemistry 58(12), pp. 901-911. (10.1071/CH05226)
Mantzourani, E. D., Mavromoustakos, T. M., Platts, J. A., Matsoukas, J. M. and Tselios, T. V. 2005. Structural requirements for binding of Myelin Basic Protein (MBP) Peptides to MHC II: effects on immune regulation. Current Medicinal Chemistry 12(13), pp. 1521-1535. (10.2174/0929867054039053)

2004

Lamarche, O. J., Platts, J. A. and Hersey, A. 2004. Theoretical prediction of partition coefficients via molecular electrostatic and electronic properties. Journal of Chemical Information and Computer Sciences 44(3), pp. 848-855. (10.1021/ci034276c)
Saunders, R. A. and Platts, J. A. 2004. Scaled polar surface area descriptors: development and application to three sets of partition coefficients. New Journal of Chemistry 28(1), pp. 166-172. (10.1039/B307023A)

2003

Baker, R. J., Jones, C. and Platts, J. A. 2003. Analogies between the Reactivities of an Anionic Gallium(I) Heterocycle and N-Heterocyclic Carbenes Toward Metallocenes. Journal of the American Chemical Society 125(35), pp. 10534-10535. (10.1021/ja036933n)
Harris, L. D., Platts, J. A. and Tomkinson, N. C. O. 2003. Enhanced ππ interactions in α,β-unsaturated carbonyls.. Organic and Biomolecular Chemistry 1(3), pp. 457-459. (10.1039/B210497K)
Lamarche, O. J. and Platts, J. A. 2003. Atoms in molecules investigation of the pK(HB) basicity scale: electrostatic and covalent effects in hydrogen bonding. Chemical Physics Letters 367(1-2), pp. 123-128. (10.1016/S0009-2614(02)01581-6)
Baker, R. J., Edwards, P., Farley, R. D., Murphy, D. M., Platts, J. A. and Voss, K. E. 2003. Low valent carbonylvanadium complexes of the triphosphorus macrocycle 12[ane]P3Et3. Dalton Transactions(5), pp. 944-948. (10.1039/B211105P)
Lamarche, O. J. and Platts, J. A. 2003. Complementary nature of hydrogen bond basicity and acidity scales from electrostatic and atoms in molecules properties. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 5(4), pp. 677-684. (10.1039/B210210B)
Huque, F. T. T. and Platts, J. A. 2003. The effect of intramolecular interactions on hydrogen bond acidity. Organic and Biomolecular Chemistry 1(8), pp. 1419-1424. (10.1039/B300598D)
Baker, R. J., Jones, C. J. and Platts, J. A. 2003. Synthesis, structural and theoretical studies of an iron-gallium(I) heterocycle complex: analogies with N-heterocyclic carbene chemistry. Dalton Transactions(19), pp. 3673-3674. (10.1039/B308616J)

2002

Lamarche, O. J. and Platts, J. A. 2002. Theoretical prediction of the hydrogen-bond basicity pKHB. Chemistry-a European Journal 8(2), pp. 457-466. (10.1002/1521-3765(20020118)8:2<457::AID-CHEM457>3.0.CO;2-5)
Howard, S. T., Platts, J. A. and Coogan, M. P. 2002. Relationships between basicity, structure, chemical shift and the charge distribution in resonance-stabilized iminoamines. Journal of the Chemical Society - Perkins Transactions 2(5), pp. 899-905. (10.1039/B200899H)
Battle, A. R., Platts, J. A., Hambley, T. W. and Deacon, G. B. 2002. Synthesis, spectroscopy, and theoretical studies of platinum(II) phosphate complexes. Journal of the Chemical Society, Dalton Transactions(9), pp. 1898-1902. (10.1039/B111460N)

2001

Saunders, R. A. and Platts, J. A. 2001. Linear free energy relationship analysis of the solubility of solids in supercritical CO2. Journal of Physical Organic Chemistry 14(9), pp. 612-617. (10.1002/poc.408)
Platts, J. A., Abraham, M. H., Zhao, Y. H., Hersey, A., Ijaz, L. and Butina, D. 2001. Correlation and prediction of a large blood-brain distribution data set - an LFER study. European Journal of Medicinal Chemistry 36(9), pp. 719-730. (10.1016/S0223-5234(01)01269-7)
Platts, J. A. 2001. Theoretical electron densities in transition metal dihydrides. Journal of Molecular Structure - THEOCHEM 545(1), pp. 111-118. (10.1016/S0166-1280(01)00392-X)
Zhao, Y. H. et al. 2001. Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors. Journal of Pharmaceutical Sciences 90(6), pp. 749-784. (10.1002/jps.1031)
Abraham, M. H. and Platts, J. A. 2001. Hydrogen bond structural group constants. Journal of Organic Chemistry 66(10), pp. 3484-3491. (10.1021/jo001765s)
Lamarche, O. J., Platts, J. A. and Hersey, A. 2001. Theoretical prediction of the polarity/polarizability parameter pi(H)(2). Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 3(14), pp. 2747-2753. (10.1039/B102708P)

2000

Abraham, M. H., Du, C. M. and Platts, J. A. 2000. Lipophilicity of the nitrophenols. Journal of Organic Chemistry 65(21), pp. 7114-7118. (10.1021/jo000840w)
Platts, J. A. and Coogan, M. P. 2000. Rotational barriers in tetraformylhydrazine. Journal of the Chemical Society - Perkins Transactions 2 5, pp. 1075-1079. (10.1039/A910230M)
Platts, J. A. 2000. Theoretical prediction of hydrogen bond donor capacity. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 2(5), pp. 973-980. (10.1039/A908853I)
Platts, J. A. 2000. Theoretical prediction of hydrogen bond basicity. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 2(14), pp. 3115-3120. (10.1039/B003026K)

Theoretical studies of non-covalent interactions, including hydrogen bonding and π-stacking, and their role in biological and drug molecules
Molecular properties to describe and predict and inter- and intramolecular interactions
Prediction of solvation and transport of pharmaceutical and industrial compounds
Theoretical investigation of chemical bonding and reactivity in organic and inorganic compounds

We employ theoretical and computational methods to study and predict a range of chemically and biologically important phenomena, with a general focus on intermolecular interactions such as hydrogen bonding, solvation, and molecular recognition.

In one area, we use ab initio and DFT methods to monitor non-bonded interactions, including hydrogen bonding and π-stacking, in DNA and proteins and their complexes with drugs. An important class of molecules are metal-based drugs such as cisplatin, which bind to and disrupt DNA, and hence prevent replication. The figure below illustrates binding of cisplatin to a fragment of DNA, highlighting the distortion of the regular double helix caused by the drug. Quantifying and predicting this binding and the effects of metal and ligand structure, in order to discover more effective drugs with fewer side-effects, is an ongoing avenue of research.

Surface properties of molecules determine interactions with their environment, and hence such important properties as solvation and molecular recognition. We are exploring their use as predictors of solvation, biological transport, and activity, again with an interest in metallodrugs.

Collaborations with several synthetic groups in Cardiff involves theoretical study of a variety of organic and inorganic species, using a range of methods. Below are shown the highest occupied and lowest unoccupied molecular orbitals of a dicobalt molecule that has an unusual "singlet diradical" character, rather than the expected Co-Co bond.

CH3204 Symmetry, Spectroscopy and Quantum Mechanics

CH3304 Advanced Physical Chemistry

CH3406 Theoretical Methods

CHT108 Modelling of Biological Macromolecules

CHT232 Key skills for Postgraduate Chemists

CHT233 Advanced Physical Organic Chemistry

CHT307 Introduction to Quantum and Statistical Mechanics

Details of modules can be found in course finder.

PhD Cardiff University (1996, S. T. Howard, theoretical chemistry). Postdoctoral Research Fellow, McMaster University (1996-7, R. F. W. Bader, electron localisation in molecules and solids). Postdoctoral Research Fellow, University College London (1997-9, M. H. Abraham, fast prediction of drug absorption and distribution properties). Appointed as Cardiff Research Fellow in 1999, Lecturer in 2004 and Senior Lecturer in 2007.

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Dr James Platts

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