Burton, Neil - The University of Manchester

研究领域

Computational chemistry is now widely applicable in a variety of biological, materials and chemical research areas. Computer simulation of the dynamics and electronic structures of chemical reactions and complex molecular systems helps us to understand these processes and provide a valuable complement to experiment. Our recent research has focussed on the development of computational methods and their application to problems in condensed phase chemistry, particularly to ligand binding, enzyme and chemical mechanism, and actinide speciation chemistry. In our studies, quantum chemistry is often used to accurately describe the electronic structure of molecules and is coupled with a range of molecular modelling and advanced simulation methods to describe chemical systems involving thousands of atoms. We have recently applied these modelling techniques to predict important transition states and to model quantum and dynamical effects in reactions which may ultimately impact the pharmaceutical drug discovery process. Other projects have used these methods to study problems in environmental chemistry and surface catalysis which are of particular relevance to the storage and remediation of nuclear wastes.

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Doudou, S.; Vaughan, D. J.; Livens, F. R.; Burton, N. A. Atomistic Simulations of Calcium Uranyl(VI) Carbonate Adsorption on Calcite and Stepped-Calcite Surfaces. Environmental Science & Technology. 2012 July; 46(14): 7587-7594. eScholarID:177358 | DOI:10.1021/es300034k Akhtar J, Afzaal M, Vincent M, Burton N, Hillier I, O'Brien P. Low temperature CVD growth of PbS films on plastic substrates. Chemical Communications. 2011; 47(7): 1991-1993. eScholarID:149413 | DOI:10.1039/c0cc05036a Akhtar J, Afzaal M, Vincent M, Burton N, Raftery J, Hillier I, O’Brien P. Understanding the Decomposition Pathways of Mixed Sulfur/Selenium Lead Phosphinato Complexes Explaining the Formation of Lead Selenide. The Journal of Physical Chemistry C. 2011; 115(34): 16904-16909. eScholarID:149411 | DOI:10.1021/jp2053579 Doudou S, Arumugam K, Vaughan D, Livens F, Burton N. Investigation of ligand exchange reactions in aqueous uranyl carbonate complexes using computational approaches. Physical Chemistry Chemical Physics. 2011; 13(23): 11402-11411. eScholarID:149412 | DOI:10.1039/c1cp20617f Backstrom N, Burton N, Watt C. Primary kinetic hydrogen isotope effects in deprotonations of a nitroalkane by intramolecular phenolate groups. Journal of Physical Organic Chemistry. 2010; 23(8): 711-722. eScholarID:108085 | DOI:10.1002/poc.1631 Doudou S, Sharma R, Henchman R, Sheppard D, Burton N. 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. 2010; 50(3): 368-379. eScholarID:108080 | DOI:10.1021/ci9003514 Panneerselvam A, Periyasamy G, Ramasamy K, Afzaal M, Malik M, O'Brien P, Burton N, Waters J, van Dongen B. Factors controlling material deposition in the CVD of nickel sulfides, selenides or phosphides from dichalcogenoimidodiphosphinato complexes: deposition, spectroscopic and computational studies. Dalton Transactions. 2010; 39(26): 6080-6091. eScholarID:108079 | DOI:10.1039/c002928a Raju R, Burton N, Hillier I. 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. 2010; 12(26): 7117-7125. eScholarID:108078 | DOI:10.1039/c001384f Raju R, Hillier I, Burton N, Vincent M, Doudou S, Bryce R. 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. 2010; 12(28): 7959-7967. eScholarID:108087 | DOI:10.1039/c002058c Ramraj A, Hillier I, Vincent M, Burton N. Assessment of approximate quantum chemical methods for calculating the interaction energy of nucleic acid bases with graphene and carbon nanotubes. Chemical Physics Letters. 2010; 484(4-6): 295-298. eScholarID:108083 | DOI:10.1016/j.cplett.2009.11.068 Vincent M, Hillier I, Periyasamy G, Burton N. A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase. Dalton Transactions. 2010; 39(16): 3816-3822. eScholarID:108081 | DOI:10.1039/b924800e