Search Results - "Neil A. Burton"

Disparate Impact of Oxidative Host Defenses Determines the Fate of Salmonella during Systemic Infection in Mice by Burton, Neil A., Schürmann, Nura, Casse, Olivier, Steeb, Anne K., Claudi, Beatrice, Zankl, Janine, Schmidt, Alexander, Bumann, Dirk

“…Reactive oxygen and nitrogen species function in host defense via mechanisms that remain controversial. Pathogens might encounter varying levels of these…”
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Parallel exploitation of diverse host nutrients enhances Salmonella virulence by Steeb, Benjamin, Claudi, Beatrice, Burton, Neil A, Tienz, Petra, Schmidt, Alexander, Farhan, Hesso, Mazé, Alain, Bumann, Dirk

“…Pathogen access to host nutrients in infected tissues is fundamental for pathogen growth and virulence, disease progression, and infection control. However,…”
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Novel Aspects of the Acid Response Network of E. coli K-12 Are Revealed by a Study of Transcriptional Dynamics by Burton, Neil A., Johnson, Matthew D., Antczak, Philipp, Robinson, Ashley, Lund, Peter A.

“…Understanding gene regulation and its adaptive significance requires not only a detailed knowledge of individual molecular interactions that give rise to…”
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Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy by Christopher A. Lee, Arjen van Veelen, Katherine Morris, J. Fred W. Mosselmans, Roy A. Wogelius, Neil A. Burton

“…Portlandite [Ca(OH)2] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal…”
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RcsB Is Required for Inducible Acid Resistance in Escherichia coli and Acts at gadE-Dependent and -Independent Promoters by JOHNSON, Matthew D, BURTON, Neil A, GUTIERREZ, Bernardo, PAINTER, Kimberley, LUND, Peter A

“…Article Usage Stats Services JB Citing Articles Google Scholar PubMed Related Content Social Bookmarking CiteULike Delicious Digg Facebook Google+ Mendeley…”
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Disproportionation of the Uranyl(V) Coordination Complexes in Aqueous Solution through Outer-Sphere Electron Transfer by Arumugam, Krishnamoorthy, Burton, Neil A

“…Among the linear actinyl­(VI/V) cations, the uranyl­(V) species are particularly intriguing because they are unstable and exhibit a unique behavior to undergo…”
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Density Functional and Semiempirical Molecular Orbital Methods Including Dispersion Corrections for the Accurate Description of Noncovalent Interactions Involving Sulfur-Containing Molecules by Morgado, Claudio A, McNamara, Jonathan P, Hillier, Ian H, Burton, Neil A, Vincent, Mark A

“…We describe the use of density functional theory (DFT-D) and semiempirical (AM1-D and PM3-D) methods having an added empirical dispersion correction, to treat…”
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QM/MM studies of Ni-Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states by Jayapal, Prabha, Sundararajan, Mahesh, Hillier, Ian H, Burton, Neil A

“…The catalytically active (Ni-SI and Ni-R) and inactive states (Ni-A and Ni-B) of Ni-Fe hydrogenases have been studied using density functional theory (DFT)…”
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Inhibitors of PIM-1 Kinase: A Computational Analysis of the Binding Free Energies of a Range of Imidazo [1,2-b] Pyridazines by Doudou, Slimane, Sharma, Raman, Henchman, Richard H, Sheppard, David W, Burton, Neil A

“…The binding of a selection of competitive imidazo [1,2-b] pyridazine inhibitors of PIM-1 kinase with nanomolar activity has been analyzed using computational…”
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Stable and accurate atomistic simulations of flexible molecules using conformationally generalisable machine learned potentials by Williams, Christopher D, Kalayan, Jas, Burton, Neil A, Bryce, Richard A

“…Computational simulation methods based on machine learned potentials (MLPs) promise to revolutionise shape prediction of flexible molecules in solution, but…”
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Mechanism of Nitrite Reduction at T2Cu Centers:  Electronic Structure Calculations of Catalysis by Copper Nitrite Reductase and by Synthetic Model Compounds by Sundararajan, Mahesh, Hillier, Ian H, Burton, Neil A

“…The mechanism of nitrite reduction at the Cu(II) center of both copper nitrite reductase and a number of corresponding synthetic models has been investigated…”
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Uranyl‐Bound Tetra‐Dentate Non‐Innocent Ligands: Prediction of Structure and Redox Behaviour Using Density Functional Theory by Arumugam, Krishnamoorthy, Burton, Neil A.

“…Computational methods have been applied to understand the reduction potentials of [UO2‐salmnt‐L] complexes (L=pyridine, DMSO, DMF and TPPO), and their redox…”
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Standard Free Energy of Binding from a One-Dimensional Potential of Mean Force by Doudou, Slimane, Burton, Neil A, Henchman, Richard H

“…A practical approach that enables one to calculate the standard free energy of binding from a one-dimensional potential of mean force (PMF) is proposed…”
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A neural network potential based on pairwise resolved atomic forces and energies by Kalayan, Jas, Ramzan, Ismaeel, Williams, Christopher D., Bryce, Richard A., Burton, Neil A.

“…Molecular simulations have become a key tool in molecular and materials design. Machine learning (ML)‐based potential energy functions offer the prospect of…”
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Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces by Ramzan, Ismaeel, Kalayan, Jas, Kong, Linghan, Bryce, Richard A., Burton, Neil A.

“…In this work, we explore a machine learning approach based on pairwise interatomic forces to directly predict atomic forces in a molecule to quantum chemical…”
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An analysis of reaction pathways for proton tunnelling in methylamine dehydrogenase by Nuñez, Sara, Tresadern, Gary, Hillier, Ian H., Burton, Neil A.

“…ab initio…”
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Adduct Ions as Diagnostic Probes of Metallosupramolecular Complexes Using Ion Mobility Mass Spectrometry by Geue, Niklas, Bennett, Tom S., Ramakers, Lennart A. I., Timco, Grigore A., McInnes, Eric J. L., Burton, Neil A., Armentrout, P. B., Winpenny, Richard E. P., Barran, Perdita E.

“…Following electrospray ionization, it is common for analytes to enter the gas phase accompanied by a charge-carrying ion, and in most cases, this addition is…”
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Disassembly Mechanisms and Energetics of Polymetallic Rings and Rotaxanes by Geue, Niklas, Bennett, Tom S., Arama, Alexandra-Ana-Maria, Ramakers, Lennart A. I., Whitehead, George F. S., Timco, Grigore A., Armentrout, P. B., McInnes, Eric J. L., Burton, Neil A., Winpenny, Richard E. P., Barran, Perdita E.

“…Understanding the fundamental reactivity of polymetallic complexes is challenging due to the complexity of their structures with many possible bond breaking…”
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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 by Periyasamy, Ganga, Sundararajan, Mahesh, Hillier, Ian H, Burton, Neil A, McDouall, Joseph J W

“…Density functional theory calculations have been used to probe the end-on and side-on bonding motifs of nitric oxide at the Cu(i) centre in the enzyme copper…”
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Conformational Flexibility of Hybrid [3]- and [4]-Rotaxanes by Lockyer, Selena J, Nawaz, Selina, Brookfield, Adam, Fielding, Alistair J, Vitorica-Yrezabal, Inigo J, Timco, Grigore A, Burton, Neil A, Bowen, Alice M, Winpenny, Richard E. P, McInnes, Eric J. L

“…The synthesis, structures, and properties of [4]- and [3]-rotaxane complexes are reported where [2]-rotaxanes, formed from heterometallic {Cr7Ni} rings, are…”
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