Dr Neil Burton - publications


 

List of publications

2017

  • Edwards, A., Mocilac, P., Geist, A., Harwood, L. M., Sharrad, C., Burton, N., ... Denecke, M. A. (2017). Hydrophilic 2,9-bis-triazolyl-1,10-phenanthroline ligands enable selective Am(III) separation: a step further towards sustainable nuclear energy. Chemical Communications. DOI: 10.1039/C7CC01855J. Publication link: 2f7c1a42-3baa-4a15-b9b7-7d396707c6c2

2016

  • Edwards, A., Wagner, C., Geist, A., Burton, N., Sharrad, C., Adams, R., ... Harwood, L. M. (2016). Exploring Electronic Effects on the Partitioning of Actinides(III) from Lanthanides(III) using Functionalised Bis-triazinyl Phenanthroline Lig-ands. Dalton Transactions, 45. DOI: 10.1039/C6DT02474B. Publication link: a49089d3-1dd4-4cd4-8752-818b1c56d189
  • Williams, C., Travis, K. P., Burton, N., & Harding, J. H. (2016). A New Method for the Generation of Realistic Atomistic Models of Siliceous MCM-41. Microporous and Mesoporous Materials. DOI: 10.1016/j.micromeso.2016.03.034. Publication link: 5aa262c4-7527-48ef-a4fd-4084a5553b22

2015

  • Williams, C. D., Burton, N. A., Travis, K. P., & Harding, J. H. (2015). Selective Ordering of Pertechnetate at the Interface between Amorphous Silica and Water: a Poisson Boltzmann Treatment. Materials Research Society Symposium Proceedings, 1744, 298/1-298/6. DOI: 10.1557/opl.2015.298. Publication link: 99168042-a4e8-4e55-93e1-9eb3eff81619

2014

  • Williams, C. D., Burton, N. A., Travis, K. P., & Harding, J. H. (2014). The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe3+–EDA Complex for TcO4– and SO42–. Journal of Chemical Theory and Computation, 10(8), 3345-3353. DOI: 10.1021/ct500198c. Publication link: aef3762b-7ef7-4813-9602-1bde0595aa82

2012

  • Doudou, S., Vaughan, D. J., Livens, F. R., & Burton, N. A. (2012). Atomistic simulations of calcium uranyl(VI) carbonate adsorption on calcite and stepped-calcite surfaces. Environmental Science and Technology, 46(14), 7587-7594. DOI: 10.1021/es300034k. Publication link: 9dab0331-c696-4b78-8ac1-c9dccb47d388

2011

  • Doudou, S., Arumugam, K., Vaughan, D. J., Livens, F. R., & Burton, N. A. (2011). Investigation of ligand exchange reactions in aqueous uranyl carbonate complexes using computational approaches. Physical Chemistry Chemical Physics, 13(23), 11402-11411. DOI: 10.1039/c1cp20617f. Publication link: 31da496d-e766-4311-b63b-bf4189cd462e
  • Akhtar, J., Afzaal, M., Vincent, M. A., Burton, N. A., Raftery, J., Hillier, I. H., & O'Brien, P. (2011). Understanding the decomposition pathways of mixed sulfur/selenium lead phosphinato complexes explaining the formation of lead selenide. Journal of Physical Chemistry C, 115(34), 16904-16909. DOI: 10.1021/jp2053579. Publication link: 845c392f-e305-4521-b92e-15fd2d8c1ff6
  • Akhtar, J., Afzaal, M., Vincent, M. A., Burton, N. A., Hillier, I. H., & O'Brien, P. (2011). Low temperature CVD growth of PbS films on plastic substrates. Chemical Communications, 47(7), 1991-1993. DOI: 10.1039/c0cc05036a. Publication link: b46aec12-6ea2-4408-83b9-abaca076f376

2010

  • Vincent, M. A., Hillier, I. H., Periyasamy, G., & Burton, N. A. (2010). A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase. Dalton Transactions, 39(16), 3816-3822. DOI: 10.1039/b924800e. Publication link: 8f52197f-8c6c-466f-a092-044720f53b69
  • Doudou, S., Sharma, R., Henchman, R. H., Sheppard, D. W., & Burton, N. A. (2010). Inhibitors of PIM-1 kinase: A computational analysis of the binding free energies of a range of imidazo [1,2-b] Pyridazines. Journal of Chemical Information and Modeling, 50(3), 368-379. DOI: 10.1021/ci9003514. Publication link: 7c85b31d-1f48-41a8-a7af-b4b66c0e77da
  • Ramraj, A., Hillier, I. H., Vincent, M. A., & Burton, N. A. (2010). Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes. Chemical Physics Letters, 484(4-6), 295-298. DOI: 10.1016/j.cplett.2009.11.068. Publication link: 261aa606-2268-4df6-a789-a46d611f9d9a
  • Raju, R. K., Hillier, I. H., Burton, N. A., Vincent, M. A., Doudou, S., & Bryce, R. A. (2010). The effects of perfluorination on carbohydrate-π interactions: Computational studies of the interaction of benzene and hexafluorobenzene with fucose and cyclodextrin. Physical Chemistry Chemical Physics, 12(28), 7959-7967. DOI: 10.1039/c002058c. Publication link: 08a3a956-d21b-4336-bdb1-457331d6d08a
  • Raju, R. K., Burton, N. A., & Hillier, I. H. (2010). Modelling the binding of HIV-reverse transcriptase and nevirapine: An assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding. Physical Chemistry Chemical Physics, 12(26), 7117-7125. DOI: 10.1039/c001384f. Publication link: ebaf7329-d395-4248-82db-7c339ff290d2
  • Panneerselvam, A., Periyasamy, G., Ramasamy, K., Afzaal, M., Malik, M. A., O'Brien, P., ... Van Dongen, B. E. (2010). Factors controlling material deposition in the CVD of nickel sulfides, selenides or phosphides from dichalcogenoimidodiphosphinato complexes: Deposition, spectroscopic and computational studies. Dalton Transactions, 39(26), 6080-6091. DOI: 10.1039/c002928a. Publication link: f2a138c7-680f-49f5-b25b-fdc61e7a2197
  • Watt, I., Backstroma, N., Burtona, N. A., Watta, C. I. F., & Burton, N. (2010). Primary kinetic hydrogen isotope effects in deprotonations of a nitroalkane by intramolecular phenolate groups. Journal of Physical Organic Chemistry, 23(8), 711-722. DOI: 10.1002/poc.1631. Publication link: fe038ccf-4061-4f54-b31b-99f17ef8cec0

2009

  • Pandian, S., Vincent, M. A., Hillier, I. H., & Burton, N. A. (2009). Why does the enzyme SyrB2 chlorinate, but does not hydroxylate, saturated hydrocarbons? A density functional theory (DFT) study. Dalton Transactions, (31), 6201-6207. DOI: 10.1039/b906866j. Publication link: 3e111a24-c916-497c-b59e-326257deb6de
  • Doudou, S., Burton, N. A., & Henchman, R. H. (2009). Standard free energy of binding from a one-dimensional potential of mean force. Journal of Chemical Theory and Computation, 5(4), 909-918. DOI: 10.1021/ct8002354. Publication link: 8ef4af3a-593a-4467-b184-5de7b107373a
  • Raju, R. K., Ramraj, A., Hillier, I. H., Vincent, M. A., & Burton, N. A. (2009). Carbohydrate-aromatic π interactions: A test of density functionals and the DFT-D method. Physical Chemistry Chemical Physics, 11(18), 3411-3416. DOI: 10.1039/b822877a. Publication link: f603d020-2a5e-4b6b-8ae9-dda515472163
  • Pandian, S., Hillier, I. H., Vincent, M. A., Burton, N. A., Ashworth, I. W., Nelson, D. J., ... Rinaudo, G. (2009). Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional. Chemical Physics Letters, 476(1-3), 37-40. DOI: 10.1016/j.cplett.2009.06.021. Publication link: a832b503-c54f-4372-abe8-051428e80743
  • Austin, J. P., Burton, N. A., Hillier, I. H., Sundararajan, M., & Vincent, M. A. (2009). Which density functional should be used to study actinyl complexes?Physical Chemistry Chemical Physics, 11(8), 1143-1145. DOI: 10.1039/b821577d. Publication link: dd4621c3-eb27-42e7-ba90-73606721c9e2

2008

  • Jayapal, P., Sundararajan, M., Hillier, I. H., & Burton, N. A. (2008). QM/MM studies of Ni-Fe hydrogenases: The effect of enzyme environment on the structure and energies of the inactive and active states. Physical Chemistry Chemical Physics, 10(29), 4249-4257. DOI: 10.1039/b804035d. Publication link: c7abfdb1-9c70-4476-8341-66d7e0fe0a01
  • Periyasamy, G., Burton, N. A., Hillier, I. H., & Thomas, J. M. H. (2008). Electron delocalization in the metallabenzenes: A computational analysis of ring currents. Journal of Physical Chemistry A, 112(26), 5960-5972. DOI: 10.1021/jp7106044. Publication link: ac483672-3663-49ca-b771-ad081bbec2c4
  • Raju, R. K., Ramraj, A., Vincent, M. A., Hillier, I. H., & Burton, N. A. (2008). Carbohydrate-protein recognition probed by density functional theory and ab initio calculations including dispersive interactions. Physical Chemistry Chemical Physics, 10(43), 6500-6508. DOI: 10.1039/b809164a. Publication link: 19b7dfc0-c4c3-4b4e-a1e8-df785adce41f
  • Backstrom, N., Burton, N. A., Turega, S., & Watt, C. I. F. (2008). The primary kinetic hydrogen isotope effect in the deprotonation of a nitroalkane by an intramolecular carboxylate group. Journal of Physical Organic Chemistry, 21(7-8), 603-613. DOI: 10.1002/poc.1330. Publication link: 46a0babd-b844-4699-87b6-0561a5e3e537
  • Sharma, R., Thorley, M., McNamara, J. P., Watt, C. I. F., & Burton, N. A. (2008). A computational study of the intramolecular deprotonation of a carbon acid in aqueous solution. Physical Chemistry Chemical Physics, 10(18), 2475-2487. DOI: 10.1039/b717524h. Publication link: 3797a709-7778-4513-9b25-3066ae3c2fa6
  • Vincent, M. A., Hillier, I. H., Morgado, C. A., Burton, N. A., & Shan, X. (2008). The structure and binding energies of the van der Waals complexes of Ar and N2 with phenol and its cation, studied by high level ab initio and density functional theory calculations. Journal of Chemical Physics, 128(4), [044313]. DOI: 10.1063/1.2828369. Publication link: 660d07f3-236d-4310-b68d-4fd77f9156a5
  • Morgado, C. A., Hillier, I. H., Burton, N. A., & McDouall, J. J. W. (2008). A QM/MM study of fluoroaromatic interactions at the binding site of carbonic anhydrase II, using a DFT method corrected for dispersive interactions. Physical Chemistry Chemical Physics, 10(19), 2706-2714. DOI: 10.1039/b715514j. Publication link: 6c198c41-f1e7-473e-a26f-98b0afee89cd

2007

  • Dimelow, R. J., Burton, N. A., & Hillier, I. H. (2007). The dynamics of water exchange in gadolinium DOTA complexes studied by transition path sampling and potential of mean force methods. Physical Chemistry Chemical Physics, 9(11), 1318-1323. DOI: 10.1039/b617068d. Publication link: 94ea21f5-3d25-4129-8307-769c5048af8a
  • Periyasamy, G., Burton, N. A., Hillier, I. H., Vincent, M. A., Disley, H., McMaster, J., & Garner, C. D. (2007). The dithiolene ligand - 'Innocent' or 'non-innocent'? A theoretical and experimental study of some cobalt-dithiolene complexes. Faraday Discussions, 135, 469-488. DOI: 10.1039/b607144a. Publication link: 5637f358-a62b-47e1-b62a-1592a8fb906e
  • Morgado, C. A., McNamara, J. P., Hillier, I. H., Burton, N. A., & Vincent, M. A. (2007). Density functional and semiempirical molecular orbital methods including dispersion corrections for the accurate description of noncovalent interactions involving sulfur-containing molecules. Journal of Chemical Theory and Computation, 3(5), 1656-1664. DOI: 10.1021/ct700072a. Publication link: 0529fdb2-5e44-4754-89a7-da43ba74e4b8
  • Periyasamy, G., Sundararajan, M., Hillier, I. H., Burton, N. A., & McDouall, J. J. W. (2007). The binding of nitric oxide at the Cu(I) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on structures. Physical Chemistry Chemical Physics, 9(20), 2498-2506. DOI: 10.1039/b701083d. Publication link: d4617b26-01e1-4d3f-93c2-7e32cb72040a
  • Sundararajan, M., Hillier, I. H., & Burton, N. A. (2007). Mechanism of nitrite reduction at T2Cu centers: Electronic structure calculations of catalysis by copper nitrite reductase and by synthetic model compounds. Journal of Physical Chemistry B, 111(19), 5511-5517. DOI: 10.1021/jp066852o. Publication link: ead87e7d-998c-4780-97dd-906046f58b8b

2006

  • Jayapal, P., Sundararajan, M., Hillier, I. H., & Burton, N. A. (2006). How are the ready and unready states of nickel-iron hydrogenase activated by H2? A density functional theory study. Physical Chemistry Chemical Physics, 8(35), 4086-4094. DOI: 10.1039/b608069c. Publication link: f665de41-84a4-41e4-8197-bf0c88e38934
  • Sundararajan, M., Hillier, I. H., & Burton, N. A. (2006). Structure and redox properties of the protein, rubredoxin, and its ligand and metal mutants studied by electronic structure calculation. Journal of Physical Chemistry A, 110(2), 785-790. DOI: 10.1021/jp054276a. Publication link: 71b4d154-b113-4e41-a2e2-15a9ef311a29
  • Nuñez, S., Tresadern, G., Hillier, I. H., & Burton, N. A. (2006). An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase. Philosophical Transactions of the Royal Society B: Biological Sciences, 361(1472), 1387-1398. DOI: 10.1098/rstb.2006.1867. Publication link: 9d3f2232-442e-420a-9090-557640049739
  • Jayapal, P., Sundararajan, M., Hillier, I. H., & Burton, N. A. (2006). Structure and ionization energies of some analogues of iron-only hydrogenases studied by density functional theory methods. Journal of Organometallic Chemistry, 691(21), 4532-4538. DOI: 10.1016/j.jorganchem.2006.04.013. Publication link: 807c33c7-e90a-44e3-bde4-b60890f50324
  • Dimelow, R. J., Bryce, R. A., Masters, A. J., Hillier, I. H., & Burton, N. A. (2006). Exploring reaction pathways with transition path and umbrella sampling: Application to methyl maltoside. Journal of Chemical Physics, 124(11), [114113]. DOI: 10.1063/1.2172604. Publication link: 36f10499-6e32-4615-8227-f51965c242c9

2005

2004

  • Gleeson, M. P., Hillier, I. H., & Burton, N. A. (2004). Theoretical analysis of peptidyl α-ketoheterocyclic inhibitors of human neutrophil elastase: Insight into the mechanism of inhibition and the application of QM/MM calculations in structure-based drug design. Organic and Biomolecular Chemistry, 2(16), 2275-2280. DOI: 10.1039/b402399d. Publication link: fd58461c-e812-455b-8e39-62d134be209a
  • Burton, N. A., Sharma, R., Nunez, S., Tresadern, G., & Hillier, I. H. (2004). Modeling mechanisms of hydron transfer in the condensed phase. In Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004.. Publication link: fbef20f8-3304-4a9b-a3b4-2dd748ec259d

2003

  • Paul Gleeson, M., Burton, N. A., & Hillier, I. H. (2003). The mechanism of adenosine deaminase catalysis studied by QM/MM calculations: The role of histidine 238 and the activity of the alanine 238 mutant. Physical Chemistry Chemical Physics, 5(19), 4272-4278. DOI: 10.1039/b307416a. Publication link: 0861e8b4-75b6-4a36-8d27-12a639755b07
  • Gleeson, M. P., Burton, N. A., & Hillier, I. H. (2003). Prediction of the potency of inhibitors of adenosine deaminase by QM/MM calculations. Chemical Communications, 9(17), 2180-2181. DOI: 10.1039/b305790a. Publication link: 333e9da4-d23e-46f6-a748-b37e6bc87db2
  • Tresadern, G., Wang, H., Faulder, P. F., Burton, N. A., & Hillier, I. H. (2003). Extreme tunnelling in methylamine dehydrogenase revealed by hybrid QM/MM calculations: Potential energy surface profile for methylamine and ethanolamine substrates and kinetic isotope effect values. Molecular Physics, 101(17), 2775-2784. DOI: 10.1080/0026897031000121271. Publication link: afa6fd9e-2f72-453c-8f9b-48320ce04846
  • Tresadern, G., Faulder, P. F., Gleeson, M. P., Tai, Z., MacKenzie, G., Burton, N. A., & Hillier, I. H. (2003). Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: Hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles. Theoretical Chemistry Accounts, 109(3), 108-117. DOI: 10.1007/s00214-002-0416-0. Publication link: a92f5e77-1c0a-475a-8f66-b0d0f0828448
  • Morao, I., Tai, Z., Hillier, I. H., & Burton, N. A. (2003). What form of NG-hydroxy-L-arginine is the intermediate in the mechanism of NO synthase? QM and QM/MM calculations of substrate-active site interactions. Journal of Molecular Structure: THEOCHEM, 632, 277-285. DOI: 10.1016/S0166-1280(03)00305-1. Publication link: eec3a3dd-be1a-4c4d-a51d-7ecd0d018aab

2002

  • Tresadern, G., Nunez, S., Faulder, P. F., Wang, H., Hillier, I. H., & Burton, N. A. (2002). Direct dynamics calculations of reaction rate and kinetic isotope effects in enzyme catalysed reactions. Faraday Discussions, 122, 223-242. DOI: 10.1039/b201183m. Publication link: faccf9cd-2d29-44c7-9faf-00b0500749fb
  • Tresadern, G., McNamara, J. P., Mohr, M., Wang, H., Burton, N. A., & Hillier, I. H. (2002). Calculations of hydrogen tunnelling and enzyme catalysis: A comparison of liver alcohol dehydrogenase, methylamine dehydrogenase and soybean lipoxygenase. Chemical Physics Letters, 358(5-6), 489-494. DOI: 10.1016/S0009-2614(02)00654-1. Publication link: b4cd8cac-6a0c-4fb5-b3d9-c4753edc7c01

2001

  • Faulder, P. F., Tresadern, G., Chohan, K. K., Scrutton, N. S., Sutcliffe, M. J., Hillier, I. H., & Burton, N. A. (2001). QM/MM studies show substantial tunneling for the hydrogen-transfer reaction in methylamine dehydrogenase. Journal of the American Chemical Society, 123(35), 8604-8605. DOI: 10.1021/ja016219a. Publication link: bcf9489e-93f3-4eee-8b04-fb7fa0523de9
  • Hillier, I. H., Burton, N. A., Tai, Z., Gleeson, M. P., MacKenzie, G., & Sheppard, D. (2001). Hybrid QM/MM studies of serine protease catalysis and inhibition. In Abstracts of Papers, 222nd ACS National Meeting, Chicago, IL, United States, August 26-30, 2001.. Publication link: 75333e5b-b039-4f4d-8cd5-9da2e39597fe
  • Hillier, I. H., Burton, N. A., Faulder, P., Jitariu, L., & Nicoll, R. M. (2001). Role of quantum mechanical tunneling in enzyme catalysis explored by QM/MM calculations. In Abstracts of Papers - American Chemical Society. (Vol. 221st). Publication link: 2b2df6bb-6ed1-4520-89d3-f79a6dcef14e
  • Nicoll, R. M., Hindle, S. A., MacKenzie, G., Hillier, I. H., & Burton, N. A. (2001). Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: Modelling the covalent junction region and application to the enzyme xylose isomerase. Theoretical Chemistry Accounts, 106(1-2), 105-112. DOI: 10.1007/s002140000247. Publication link: 064e31fc-dab5-494e-b797-502b9a60d98b

1999

  • Akhmatskaya, E. V., Cooper, M. D., Burton, N. A., Masters, A. J., & Hillier, I. H. (1999). Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential. International Journal of Quantum Chemistry, 74(6), 709-719. . Publication link: cf28d2cc-a4c0-4219-b11c-38693691bb6f

1998

  • Bryce, R. A., Vincent, M. A., Malcolm, N. O. J., Hillier, I. H., & Burton, N. A. (1998). Cooperative effects in the structuring of fluoride water clusters: Ab initio hybrid quantum mechanical/molecular mechanical model incorporating polarizable fluctuating charge solvent. Journal of Chemical Physics, 109(8), 3077-3085. DOI: 10.1063/1.476900. Publication link: 59af5394-a63d-4c3b-9c28-eb201d9fccc5

1997

  • Akhmatskaya, E. V., Cooper, M. D., Burton, N. A., Masters, A. J., & Hillier, I. H. (1997). Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential. Chemical Physics Letters, 267(1-2), 105-110. . Publication link: bc3f4e8d-4463-4c7d-8ee6-ea63c30c3e1e
  • Bryce, R. A., Buesnel, R., Hillier, I. H., & Burton, N. A. (1997). A solvation model using a hybrid quantum mechanical/molecular mechanical potential with fluctuating solvent charges. Chemical Physics Letters, 279(5-6), 367-371. . Publication link: 91671669-ff63-4654-b0dc-7578038c8672

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