Publications
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Ainsworth | Binney | Brent | Cui | Grant | Guests | Houlsby | Iochem | Madden | Noble | Pettifor | Ral | Rtaylor | Sansom | Smith | Sutton | System | Yeomans
Conference: Preliminary computational fluid dynamics results for the blade-tip flow in a 1½ stage, transonic turbine (by G A Thomas and R W Ainsworth) [full info][bibtex]
ASTROPHYSICS
Article: Possible long-lived asteroid belts in the inner solar system (by N Wyn Evans and Serge Tabachnik) [full info][bibtex]
Article: (by Ing-Guey Jiang and James Binney) The orbit and mass of the Sagittarius dwarf galaxy[full info][bibtex]
Inproceedings: Clusters (by Stephen R Donaldson, Jonathan M D Hill and David B Skillicorn) Exploiting global structure for performance on[full info][bibtex]
Inproceedings: Performance results of a reliable low-latency communication protocol for clusters (by Stephen R Donaldson, Jonathan M D Hill and David B Skillicorn) [full info][bibtex]
Techreport: Factorizations of Cunningham numbers with bases 13 to 99: Millennium edition (by R. P. Brent, P. Montgomery and H. te~Riele) [full info][bibtex]
Conference: A BSP Parallel Model for the Gottfert Algorithm over F2 (by Fatima Abu~Salem) [full info][bibtex]
Conference: All You Wanted to Know about Irreducible and Primitive Trinomials (by Richard P Brent) [full info][bibtex]
Article: A fast algorithm for testing reducibility of trinomials mod 2 and some new primitive trinomials of degree 3021377 (by R. P. Brent, S. Larvala and P. Zimmermann) [full info][bibtex]
Inproceedings: Random number generators with period divisible by a Mersenne prime (invited paper) (by R. P. Brent and P. Zimmermann) [full info][bibtex]
Inproceedings: Algorithms for finding almost irreducible and almost primitive trinomials (by R. P. Brent and P. Zimmermann) [full info][bibtex]
Article: The internest; Honeybees and the internet (by (Journalist)) [full info][bibtex]
Article: Theoretical and experimental representation of an MBR system (by Taha, T, Cui, Z.F., Judd, S.J. and Le-Clech, P.) [full info][bibtex]
Article: Enhancement of ultrafiltration using gas sparging - A comparison of different membrane modules (by Cui, Z. F and Taha, T.) [full info][bibtex]
Article: Confined bubbles in narrow channels: Comparison of gas bubbles for enhancement of membrane separation and vapour bubbles in boiling (by Smith, S, Taha, T., Wen, D., Cui, Z. F. et al.) [full info][bibtex]
Article: Enhancing hollow fibre ultrafiltration using slug flow - a hydrodynamic study (by Smith, S., Taha, T. and Cui, Z. F.) [full info][bibtex]
Article: CFD modelling of slug flow in capillaries (by Taha, T. and Cui, Z. F.) [full info][bibtex]
Article: Hydrodynamic analysis of upward slug flow in tubular membranes (by Taha, T. and Cui, Z. F.) [full info][bibtex]
Article: CFD modelling of gas-sparged ultrafiltration in tubular membranes (by Taha, T. and Cui, Z.F.) [full info][bibtex]
Conference: CFD Modelling of Slug Flow (by Taha Taha and Zhanfeng Cui) [full info][bibtex]
Article: A structural model of the human thrombopoietin complex (by C M Deane, R T Kroemer and W G Richards) [full info][bibtex]
Article: Comparison of the 3D models of four different human IL-7 isoforms with human and murine IL7 (by R T Kroemer, R Kroencke, J Gerdes and W G Richards) [full info][bibtex]
Article: A model of the condensation step in the citrate synthase reaction (by A J Mulholland and W G Richards) [full info][bibtex]
Article: Calculations on the substrates of citrate synthase I Oxaloacetate (by A J Mulholland and W G Richards) [full info][bibtex]
Article: Modeling enzyme reaction intermediates and transition states: citrate synthase (by A J Mulholland and W G Richards) [full info][bibtex]
Article: The design of novel acetylcholinesterase inhibitors using the multiple copy simultaneous search method (by A Castro, W G Richards and P D Lyne) [full info][bibtex]
Incollection: Modeling the citrate synthase reaction: QM/MM and small model calculations (by A J Mulholland and W G Richards) [full info][bibtex]
Article: Molecular structure, gas-phase acidity and basicity of N-hydroxyurea (by M Remko, P D Lyne and W G Richards) [full info][bibtex]
Article: Modelling the catalytic reaction in human aldose reductase (by P Varnai, W G Richards and P D Lyne) [full info][bibtex]
Article: Molecular structure and gas-phase reactivity of zileuton and its N-dehydroxylated metabolite: two-layered ONIOM calculations (by M Remko, P D Lyne and W G Richards) [full info][bibtex]
Article: Complete genome sequence of Neisseria meningitidis serogroup B strain MC58 (by Tettelin H, Saunders NJ, Heidelberg J, Jeffries AC et al.) [full info][bibtex]
Conference: Multi-threaded Randomised local search for Inductive Logic Programming: A case study (by Steve Moyle) [full info][bibtex]
Inproceedings: "Native Preemptive Threads in SWI-Prolog" (by "Jan Wielemaker") [full info][bibtex]
Article: Asymmetric autocatalysis: Novel structures, novel mechanism? (by Ilya D. Gridnev and John M. Brown) [full info][bibtex]
Article: A holistic kinesin phylogeny reveals new kinesin families and predicts protein functions (by Bill Wickstead and Keith Gull) [full info][bibtex]
Inproceedings: Numerical modelling of tunnel installation procedures (by C E Augarde, C Wisser and Burd, H J) [full info][bibtex]
Inproceedings: Three-dimensional Analysis of Building Settlement due to Shaft Construction (by A G Bloodworth and G T Houlsby) [full info][bibtex]
Inproceedings: Some experiences of transferring a non-linear finite element code to the Oxford Supercomputer, Oscar (by A G Bloodworth, C E Augarde and G T Houlsby) [full info][bibtex]
Article: Bridging-terminal exchange in ansa-bridged tetrahydroborate niobocene compounds; a density functional study (by N. J. Ashworth, S. L. J. Conway, J. C. Green and M. L. H. Green) [full info][bibtex]
Article: Theoretical investigation of the pathway for reductive cleavage of dinitrogen by a vanadium diamidoamine complex (by V. M. E. Bates, G. K. B. Clentsmith, F. G. N. Cloke, J. C. Green et al.) [full info][bibtex]
Article: Synthesis, Electronic Structure, and Novel Reactivity of Strained, Boron-Bridged [1]Ferrocenophanes. (by Berenbaum, A., H. Braunschweig, R. Dirk, U. Englert et al.) [full info][bibtex]
Article: A comparison of C3R3P3 and C6R3H3 as ligands using photoelectron spectroscopy and density functional theory. (by Clendenning, S.B., J.C. Green and J.F. Nixon) [full info][bibtex]
Article: A study of the molecular and electronic structures of the indium(I) phosphoyls [In(η5-P3C2But2)] and [In(η5-P2C3But3)] by X-ray diffraction, photoelectron spectroscopy and density functional theory (by Clentsmith, C.K.B., F.G.N. Cloke, M.D. Francis, J.C. Green et al.) [full info][bibtex]
Article: Photoelectron spectrocopy and electronic structure of the hexaphosphatitanocene [Ti(η-P3C2But2)2] (by Cloke, F.G.N., J.C. Green, J.R. Hanks, J.F. Nixon et al.) [full info][bibtex]
Article: Group 6 transition metal carbonyl complexes with chalcogen-bridged diarsenic(III) ligands. (by Doerrer, L.H., J.C. Green, M.L.H. Green, I. Haiduc et al.) [full info][bibtex]
Article: Aspects of transition metal pentacoordination: investigation of the structure and bonding of Me3NbCl2, Me3TaCl2Me2NbCl3 by photoelectron spectroscopy ans density functional theory calculations. and (by Downs, A.J., J.C. Green, G.S. McGrady, N. Munkman et al.) [full info][bibtex]
Article: Studies of ansa-zirconocene-butadiene derivatives. (by Green, J.C., M.L.H. Green, G.C. Taylor and J. Saunders) [full info][bibtex]
Article: Thermal and photolytic reactions of gallium and indium atoms (M) and their dimers M2 with carbon monoxide in low-temperature matrices: formation of terminal, bridged, and ionic carbonyl derivatives (by H. -J. Himmel, A. J. Downs, J. C. Green and T. M. Greene) [full info][bibtex]
Article: Contrasting Non-classical Silicon-Hydrogen Interactions in Niobium and Tantalum Half-sandwich Complexes: Si-H...MM-H...Si-ClInterligand Hypervalent Interactions Agostic versus . (by Nikonov, G.I., P. Mountford, J.C. Green, P.A. Cooke et al.) [full info][bibtex]
Article: Ligand-Centered Oxidation in a Diiron s-Indacene Complex. (by Roussel, P., D.R. Cary, S. Barlow, J.C. Green et al.) [full info][bibtex]
Article: Electronic Structure of [M(η-P3C2But2)(CO)3] (M= Mn or Re): a study by photoelectron spectroscopy and density functional calculations. (by Al-Ktaifani, M., J.C. Green, P.B. Hitchcock and J.F. Nixon) [full info][bibtex]
Article: The ruthenocenylmethylium cation: Isolation and structures of η5-cyclopentadienyl-η6-fulvene-ruthenium(II) salts. (by Barlow, S., A. Cowley, J.C. Green, T.J. Brunker et al.) [full info][bibtex]
Article: A study of the molecular and electronic structure of iron(II) and ruthenium(II) 1,3-di- and 1,2,4-tri-phopholyl sandwich compounds by photoelectron spectroscopy and density functional theory. (by Bartsch, R., F.G.N. Cloke, J.C. Green, R.M. Matos et al.) [full info][bibtex]
Article: Hydrogen shifts in [W(η-C5H5)2(CH3)]+; a density functional study. (by Green, J.C. and C.N. Jardine) [full info][bibtex]
Article: Compounds featuring a bond between a Group 13 (M) and a Group 15 element (N or P) and with the formulae HmMNHnHmMPHn: structural aspects and bonding. and (by Himmel, H.J., A.J. Downs, J.C. Green and T.M. Greene) [full info][bibtex]
Article: A structurally characterised, naked sp3-hybridised carbanion in the zwitterionic imido complex [Ti(NBut){C(Me2pz)3}Cl(THF)] (HMe2pz= 3,5-dimethylpyrazole). (by Lawrence, S.C., M.E.G. Skinner, J.C. Green and P. Mountford) [full info][bibtex]
Article: Surprising diversity of non-classical silicon-hydrogen interactions in half-sandwich complexes of Nb and Ta: M-H ... Si-Cl interligand hypervalent interactions (IHI) versus stretched and unstretched β-Si-H...M agostic bonding. (by Nikonov, G.I., P. Mountford, S.K. Ignatov, J.C. Green et al.) [full info][bibtex]
Article: Metallocene-terminated allylium salts: the effect of end group on localization in poly methines. (by Barlow, S., L.M. Henling, M.W. Day, W.P. Schaefer et al.) [full info][bibtex]
Article: CrCp*Tp: A high-spin Cr(II) sandwich complex with a large structural distortion (by Brunker, T., J. Green and D. O'Hare) [full info][bibtex]
Article: Paramagnetic phosphametallocenes (by Burney, C., D. Carmichael, K. Forissier, J.C. Green et al.) [full info][bibtex]
Article: Covalency in the uranyl ion: A polarized x-ray spectroscopic study. (by Denning, R.G., J.C. Green, T.E. Hutchings, C. Dallera et al.) [full info][bibtex]
Article: Vibrational properties and matrix photochemistry of trimethyldioxorhenium(VII), (CH3)3ReO_2 (by Downs, A.J., G. Dierker, J.C. Green, T.M. Greene et al.) [full info][bibtex]
Article: Structure and vibrational properties of ethyltrioxorhenium(VII), C2H5ReO_3 investigated by gas electron diffraction, single crystal X-ray diffraction, IR spectroscopy and quantum chemical calculations. (by Downs, A.J., M.R. Giesberger, J.C. Green, T.M. Greene et al.) [full info][bibtex]
Article: The remarkable structure and dynamics of tris(allyl)rhodium and -iridium as determined by theory and experiment. (by John, K.D., R. Michalczyk, G. Hernandez, J.C. Green et al.) [full info][bibtex]
Article: Structural studies and matrix photochemistry of tetramethyloxorhenium(VI), and related compounds. (by Morris, L.J., A.J. Downs, J.C. Green, T.M. Greene et al.) [full info][bibtex]
Article: A novel multidecker sandwich complex from the reaction of ferrocene with GaCl_3 (by Scholz, S., J.C. Green, H.W. Lerner, M. Bolte et al.) [full info][bibtex]
Article: Isolation and Structure of [HC{CH(SiMe3)(SnMe3)}2]+: a remarkably stable secalkyl cation. (by Schormann, M., S. Garratt, D.L. Hughes, J.C. Green et al.) [full info][bibtex]
Article: The electronic influence of ring substitutents and ansa bridges in zirconocene complexes as probed by infrared spectroscopic, electrochemical and computational studies. (by Zachmanoglou, C.E., A. Docrat, B.M. Bridgewater, G. Parkin et al.) [full info][bibtex]
Article: Experimental and theoretical studies of olefin insertion for ansa-Niobocene and ansa-Tantalocene ethylene hydride complexes. (by Ackerman, L.J., M.L.H. Green, J.C. Green and J.E. Bercaw) [full info][bibtex]
Article: Electronic structure of M(η4-P2C2Bu2t) where M = Ge, Sn, and Pb: Photoelectron spectroscopy and density functional studies. (by Anderson, G., J.C. Green and M.D. Francis) [full info][bibtex]
Article: Electronic Structures of Mixed-Sandwich Complexes of Cyclopentadienyl and Hydrotris(pyrazolyl)borate Ligands with 3d Transition Metals. (by Brunker, T.J., J.C. Green and D. O'Hare) [full info][bibtex]
Article: Synthesis and properties of [CoCp*(2,5-PC4tBu2H2)]: The first monophosphacobaltocene. (by Burney, C., D. Carmichael, K. Forissier, J. Green et al.) [full info][bibtex]
Article: Stabilization of low-oxidation-state early transition-metal complexes bearing 1,2,4-triphoshacyclopentadienyl ligands: structure of [{Sc(P3C2tBu2)2}2]; ScII or mixed oxidation state? (by Clentsmith, G.K.B., F.G.N. Cloke, J.C. Green, J. Hanks et al.) [full info][bibtex]
Article: Migratory insertion in N-heterocyclic carbene complexes of palladium; an experimental and DFT study. (by Danopoulos, A.A., N. Tsoureas, J.C. Green and M.B. Hursthouse) [full info][bibtex]
Article: Electronic structure of ReO3Me by variable photon energy photoelectron spectroscopy, absorption spectroscopy and density functional calculations. (by {de Simone M., M. Coreno, J.C. Green, S. McGrady et al.) [full info][bibtex]
Conference: Electrons in control: DFT calculations on large molecules (by Jennifer C Green) [full info][bibtex]
Article: The length, strength and polarity of metal-carbon bonds: dialkylzinc compounds studied by density functional theory calculations, gas electron diffraction and photoelectron spectroscopy. (by Haaland, A., J.C. Green, G.S. McGrady, A.J. Downs et al.) [full info][bibtex]
Conference: DFT studies on intramolecular hydride shifts in bis-cycloheptatrienyl metallocenes (by Benjamin J Herbert and Jennifer C Green) [full info][bibtex]
Article: Synthesis and study of new binuclear compounds containing bridging (μ-CN)B(C6F5)3 and (μ-(NC)B(C6F5)3 systems. (by Vei, I.C., S.I. Pascu, M.L.H. Green, J.C. Green et al.) [full info][bibtex]
Article: Electronic Structure of [U2(μ-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2] (by Cloke, F.G.N., J.C. Green and N. Kaltsoyannis) [full info][bibtex]
Article: Hydrogen transfer between ligands: a density functional study of the rearrangement of M(η6-C7H8)2 into M(η7-C7H7)(η5-C7H9) [M=Mo, Mo+, Zr] (by Herbert, B.J., M.-H. Baik and J.C. Green) [full info][bibtex]
Article: The nature of the "vibrational modes" of the network-forming liquid ZnCl2 (by M C C Ribeiro, M Wilson and P A Madden) [full info][bibtex]
Article: Raman scattering in the network liquid ZnCl2 -- relationship to the vibrational density of states (by M C C Ribeiro, M Wilson and P A Madden) [full info][bibtex]
Conference: Interaction potentials in ionic materials from planewave-DFT calculations (by Sandro Jahn, Andres Aguado, Leonardo Bernasconi and Paul A Madden) [full info][bibtex]
Article: Stretch-induced changes in heart rate and rhythm: Clinical observations, experiments and mathematical models (by Kohl P, Hunter P and Noble D) [full info][bibtex]
Article: Integrative modelling of biological systems: tools and visions (by Kohl P, Noble D, Winslow RL and Hunter P) [full info][bibtex]
Conference: Computer model of rabbit sino-atrial node pacemaking (by Alan Garny, Peter Kohl and Denis Noble) [full info][bibtex]
Conference: A model of the human ventricular action potential (by P J Noble, K H W~J~ten~Tusscher, A V Panfilov and D Noble) [full info][bibtex]
Article: Etching effects during the chemical vapor deposition of (100) diamond (by C C Battaile, D J Srolovitz, I I Oleinik, D G Pettifor et al.) [full info][bibtex]
Article: Theoretical studies of surface chemical reactions on CVD diamond (by I I Oleinik, D G Pettifor, A P Sutton and and J E Butler) [full info][bibtex]
Article: Structural and electronic properties of Co/Al2O3/Co magnetic tunnel junction (by I I Oleinik, E Yu Tsymbal and and D G Pettifor) [full info][bibtex]
Article: Oxygen-induced positive spin polarization from Fe into vacuum barrier (by E Yu Tsymbal, I I Oleinik and D G Pettifor) [full info][bibtex]
Conference: Modelling phase-change materials (by K Kohary, V M Burlakov, D Nguyen-Manh, D G Pettifor et al.) [full info][bibtex]
Conference: Materials modelling with the help of high performance computers (by K Kohary, D A Pankhurst, R Scipioni, S M Lee et al.) [full info][bibtex]
Conference: Modelling of intermetallics, fusion and nanostructured materials using parallel computers (by D Nguyen-Manh, D A Pankhurst, S Dudarev, D Cockayne et al.) [full info][bibtex]
Conference: Modelling of carbon nanotubes and fullerenes for quantum computing (by R Scipioni, S M Lee, D Nguyen-Manh, G A D Briggs et al.) [full info][bibtex]
Article: Modeling InSe Phase-change Materials (by K. Kohary, V. M. Burlakov, D. Nguyen-Manh and D. G. Pettifor) [full info][bibtex]
Article: Bond-order potentials for Molybdenum: application to dislocationbehaviour (by M. Mrovic, D. Nguyen-Manh, D.G. Pettifor and V. Vitek) [full info][bibtex]
Article: Electronic origin of structural trends across early transition metal disilisides: anomalous behaviour of CrSi2 (by D.A. Pankhust, D. Nguyen-Manh and D.G. Pettifor) [full info][bibtex]
Article: Ferromagnetism in beta-manganese structure: Fe1.5Pd0.5Mo3N (by T.J. Prior, D. Nguyen-Manh, V.J. Cooper and P.D. Battle) [full info][bibtex]
Article: The Kinetics and Mechanism of MgO dissolution (by Jose Antonio Mejias, Andrew Berry, Keith Refson and and Donald G Fraser) [full info][bibtex]
Article: An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening (by John P Brodholt and Keith Refson) [full info][bibtex]
Article: Molecular Dynamics Simulation of Water Mobility in Magnesium-Smectite Hydrates (by Jeffery A Greathouse, Keith Refson and Garrison Sposito) [full info][bibtex]
Article: Moldy: a portable molecular dynamics simulation program for serial and parallel computers (by Keith Refson) [full info][bibtex]
Conference: Computation of non-linear wave scattering by FPSOs and fully-nonlinear wave application (by J Zang, C Heinze, R Eatock Taylor, A G L Borthwick et al.) [full info][bibtex]
Article: Electrostatics and the selectivity of ligand-gated ion channels. (by Adcock, C., Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: nicotinic acetylcholine receptor subunit with a leucine residue inserted in transmembrane domain 2. (by Buckingham, S.D., Adcock, C., Sansom, M.S.P., Sattelle, D.D. et al.) Functional characterization of a mutated chicken α7[full info][bibtex]
Article: Two models of the influenza A M2 channel domain: verification by comparison. (by Forrest, L.R., DeGrado, W.F., Dieckmann, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: The structure and organization within the membrane of the helices composing the pore-forming domain of Bacillus thuringiensis δ-endotoxin are consistent with an 'umbrella-like' structure of the toxin pore. (by Gazit, E., {La Rocca P., Sansom, M.S.P. and Shai, Y.) [full info][bibtex]
Article: An extensive and diverse gene family of nicotinic acetylcholine receptor α subunits in Caenorhabditis elegans (by Mongan, N.P., Baylis, H.A., Adcock, C., Smith, G.R. et al.) [full info][bibtex]
Article: Protein-water-ion interactions in a model of the pore domain of a potassium channel:- a simulation study (by Ranatunga, K., Kerr, I.D., Adcock, C., Smith, G.R. et al.) [full info][bibtex]
Article: Ion channels:- molecular modelling and simulation studies. (by Sansom, M.S.P.) [full info][bibtex]
Article: Peptides and lipid bilayers:- dynamic interactions (by Sansom, M.S.P.) [full info][bibtex]
Article: Molecular dynamics simulations of membranes with embedded proteins and peptides: porin, alamethicin and influenza M2 (by Sansom, M.S.P., Tieleman, D.P., Forrest, L.R. and Berendsen, H.J.C.) [full info][bibtex]
Article: Modelling the packing of transmembrane helices:- application to aquaporin-1. (by Sansom, M.S.P., Kerr, I.D., Law, R., Davison, L. et al.) [full info][bibtex]
Article: A first view of K+ channels in atomic glory. (by Sansom, M.S.P.) [full info][bibtex]
Article: to the nModelling and simulation of ion channels:- applications icotinic acetylcholine receptor. (by Sansom, M.S.P., Adcock, C. and Smith, G.R.) [full info][bibtex]
Article: Models and simulations of ion channels and related proteins. (by Sansom, M.S.P.) [full info][bibtex]
Article: Dynamic properties of Na+ ions in models of ion channels: a MD study. (by Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Secondary structure in oligomers of carbohydrate amino acids. (by Smith, M.D., Calridge, T.D.W., Tranter, G.E., Sansom, M.S.P. et al.) [full info][bibtex]
Article: Lipid properties and the orientation of aromatic residues in OmpF, influenza M2, and alamethicin systems: Molecular dynamics simulations (by Tieleman, D P, Forrest, L R, Sansom, M S P and Berendsen, H J C) [full info][bibtex]
Article: Alamethicin channels in a membrane: molecular dynamics simulations (by Tieleman, D.P., Breed, J., Berendsen, H.J.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Interactions of α-helices with lipid bilayers: a review of simulation studies (by Biggin, P.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Defining the transmembrane helix of M2 protein from influenza A by molecular dynamics simulations in a lipid bilayer (by Lucy R Forrest, D Peter Tieleman and Mark S P Sansom) [full info][bibtex]
Article: Functional, structural and molecular dynamics correlates of voltage sensors: implications for gating mechanisms. (by Helluin, O., Cosette, P., Biggin, P.C., Sansom, M.S.P. et al.) [full info][bibtex]
Article: Simulation studies of the interaction of antimicrobial peptides and lipid bilayers. (by {La Rocca P., Biggin, P.C., Tieleman, D.P. and Sansom, M.S.P.) [full info][bibtex]
Article: Peptide/bilayer interactions:- Simulations of dermaseptin-B an antimicrobial peptide. (by {La Rocca P., Shai, Y. and Sansom, M.S.P.) [full info][bibtex]
Article: Ion channels of biological membranes:- prediction of single channel conductance. (by Ranatunga, K.M., Adcock, C., Kerr, I.D., Smith, G.R. et al.) [full info][bibtex]
Article: Molecular dynamics of synthetic leucine-serine ion channels in a phospholipid membrane (by Randa, H.S., Forrest, L.R., Voth, G.A. and Sansom, M.S.P.) [full info][bibtex]
Article: Potassium channels: Putting the parts together (by Sansom, M.S.P.) [full info][bibtex]
Article: The mechanism of channel formation by alamethicin as viewed by molecular dynamics simulations. (by Sansom, M.S.P., Tieleman, D.P. and Berendsen, H.J.C.) [full info][bibtex]
Article: Membrane proteins: a tale of barrels and corks. (by Sansom, M.S.P.) [full info][bibtex]
Article: Ion channels: structure of a "molecular brake". (by Sansom, M.S.P.) [full info][bibtex]
Article: Structure-based prediction of the conductance properties of ion channels. (by Smart, O.S., Coates, G.M.P., Sansom, M.S.P., Alder, G.M. et al.) [full info][bibtex]
Article: Effective diffusion coefficient of K+ and Cl- ions in ion channel models. (by Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Simulation of the packing of idealised transmembrane α-helix bundles. (by Son, H.S. and Sansom, M.S.P.) [full info][bibtex]
Article: An anion-selective analogue of the channel-forming peptide alamethicin. (by Starostin, A.V., Butan, R., Borisenko, V., James, D.A. et al.) [full info][bibtex]
Article: Surface binding of alamethicin stabilises its helical structure: molecular dynamics simulations. (by Tieleman, D.P., Berendsen, H.J.C. and Sansom, M.S.P.) [full info][bibtex]
Article: An alamethicin channel in a lipid bilayer:- Molecular dynamics simulations. (by Tieleman, D.P., Berendsen, H.J.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Alamethicin helices in a bilayer and in solution:- Molecular dynamics simulations. (by Tieleman, D.P., Sansom, M.S.P. and Berendsen, H.J.C.) [full info][bibtex]
Article: Engineering charge selectivity in alamethicin channels (by Woolley, G.A., Starostin, A.V., Butan, R., James, D.A. et al.) [full info][bibtex]
Article: Simulation studies on bacteriorhodopsin bundle of transmembrane α-segments (by Son, H.S., Kerr, I.D. and Sansom, M.S.P.) [full info][bibtex]
Article: The nicotinic acetylcholine receptor: from molecular model to single channel conductance. (by Adcock, C., Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Protonation of lysine residues inverts cation/anion selectivity in a model channel (by Borisenko, V., Sansom, M.S.P. and Woolley, G.A.) [full info][bibtex]
Article: Homology modelling and simulation of an inward rectifier potassium channel (by Capener, C.E., Shrivastava, I.H., Ranatunga, K.M., Forrest, L.R. et al.) [full info][bibtex]
Article: Computer modelling and simulation studies of a human inwardly rectifying potassium channel Kir6.2 (by Capener, C.E. and Sansom, M.S.P.) [full info][bibtex]
Article: Transmembrane domains of viral ion channel proteins: a molecular dynamics simulation study (by Fischer W B, Forrest L R, Smith G R and Sansom M S P) [full info][bibtex]
Article: Transmembrane peptide NB of influenza B: a simulation, structure and conductance study. (by Fischer, W.B., Pitkeathly, M., Wallace, B.A., Forrest, L.R. et al.) [full info][bibtex]
Article: Membrane simulations: bigger and better? (by Forrest, L.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Exploring models of the influenza A M2 channel:- MD Simulations in a lipid bilayer. (by Forrest, L.R., Kukol, A., Arkin, I.T., Tieleman, D.P. et al.) [full info][bibtex]
Article: Molecular modelling of human and C. elegans TWIK potassium channels. (by Law, R., Bartlett, G. and Sansom, M.S.P.) [full info][bibtex]
Article: Structure and dynamics of the pore-lining helix of the nicotinic receptor:- MD simulations in water, lipid bilayers and transbilayer bundles. (by Law, R.J., Forrest, L.R., Ranatunga, K.M., La Rocca, P. et al.) [full info][bibtex]
Article: Computational studies on a homology model of the Shaker K+ channel pore. (by Ranatunga, K.M., Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Hinges, swivels & switches: the role of prolines in signalling via transmembrane α-helices. (by Sansom, M.S.P. and Weinstein, H.) [full info][bibtex]
Article: Simulations of ion channels - watching ions and water move (by Sansom, M.S.P., Shrivastava, I.H., Ranatunga, K.M. and Smith, G.R.) [full info][bibtex]
Article: Potassium channels: Watching a voltage-sensor tilt and twist. (by Sansom, M.S.P.) [full info][bibtex]
Article: Simulations of ion permeation through a potassium channel: molecular dynamics of KcsAin a phospholipid bilayer (by Shrivastava, I.H. and Sansom, M.S.P.) [full info][bibtex]
Article: Structure and dynamics of K channel pore-lining helices: a comparative simulation study (by Shrivastava, I., Capener, C., Forrest, L.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Simulation studies on bacteriorhodopsin α-helices (by Son, H.S. and Sansom, M.S.P.) [full info][bibtex]
Article: A hydrophobic gating mechanism for nanopores (by Beckstein, O., Biggin, P.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Channel gating: twist to open (by Biggin, P.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Potassium and sodium ions in a potassium channel studied by molecular dynamics simulations (by Biggin, P.C., Smith, G.R., Shrivastava, I.H., Choe, S. et al.) [full info][bibtex]
Article: The structure of the HIV-1 Vpu ion channel: modelling and simulation studies (by Cordes, F.S., Kukol, A., Forrest, L.R., Arkin, I.T. et al.) [full info][bibtex]
Article: (by Fischer, W.B., Pitkeathly, M. and Sansom, M.S.P.) Amantadine blocks channel activity of the transmembrane segment of the NB protein from influenza B[full info][bibtex]
Article: Electrostatics studies and molecular dynamics simulations of a homology model of the Shaker K+ channel pore. (by Ranatunga, K.M., Law, R.D, Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: (by Ranatunga, K.M., Shrivastava, I.H., Smith, G.R. and Sansom, M.S.P.) Sidechain ionisation states in a potassium channel.[full info][bibtex]
Article: Water at the nanoscale (by Sansom, M.S.P. and Biggin, M.S.P.) [full info][bibtex]
Article: Membrane proteins: Aquaporins - channels without ions (by Sansom, M.S.P. and Law, R.J.) [full info][bibtex]
Article: Molecular contacts in the transmembrane c-subunit oligomer of F-ATPases identified by tryptophan substitution mutagenesis (by Schnick, C., Forrest, L.R., Sansom, M.S.P. and Groth, G.) [full info][bibtex]
Article: Simulation Approaches to Ion Channel Structure-Function Relationships (by Tieleman, D.P., Biggin, P.C., Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Proline-induced hinges in transmembrane helices: possible roles in ion channel gating (by Tieleman, D.P., Shrivastava, I.H., Ulmschneider, M.B. and Sansom, M.S.P.) [full info][bibtex]
Article: Molecular dynamics simulations of antimicrobial peptides: from membrane binding to transmembrane channels. (by Tieleman, D.P. and Sansom, M.S.P.) [full info][bibtex]
Article: Voltage-dependent insertion of alamethicin at phospholipid/water and octane/water interfaces (by Tieleman, D.P., Berendsen, H.J.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Amino acid distributions in integral membrane protein structures. (by Ulmschneider, M.B. and Sansom, M.S.P.) [full info][bibtex]
Article: Molecular dynamics simulations of the ligand binding domain of the ionotropic glutamate receptor, GluR2. (by Arinaminpathy, T., Sansom, M.S.P. and Biggin, P.C.) [full info][bibtex]
Article: Open-state models of a potassium channel (by Biggin, P.C. and Sansom, M.S.P.) [full info][bibtex]
Article: OmpA - A pore or not a pore? simulation & modelling studies (by Bond, P., Faraldo-Gomez, J. and Sansom, M.S.P.) [full info][bibtex]
Article: Conformational dynamics of helix S6 from shaker potassium channel: simulation studies (by Bright, J.N., Shrivastava, I.H. and Sansom, M.S.P.) [full info][bibtex]
Article: (by Capener, C.E., Kim, H.J., Arinaminpathy, Y. and Sansom, M.S.P.) Ion channels: structural bioinformatics and modelling[full info][bibtex]
Article: MD Simulations of a K channel model - sensitivity to changes in ions, waters and membrane environment (by Capener, C.E. and Sansom, M.S.P.) [full info][bibtex]
Article: Proline-induced distortions of transmembrane helices (by Cordes, F.S., Bright, J.N. and Sansom, M.S.P.) [full info][bibtex]
Article: Bundles consisting of extended transmembrane segments of Vpu from HIV-1: computer simulations and conductance measurements. (by Cordes, F.S., Tutian, Sansom, M.S.P., Watts, A. et al.) [full info][bibtex]
Article: Setup and optimisation of membrane protein simulations (by Faraldo-Gomez, J., Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Viral ion channels: structure and function. (by Fischer, W.B. and Sansom, M.S.P.) [full info][bibtex]
Article: Water transporters: How so fast yet so selective?. (by Law, R.J. and Sansom, M.S.P.) [full info][bibtex]
Article: Novel α7-like nicotinic acetylcholine receptor subunits in the nematode Caenorhabditis elegans (by Mongan, N.P., Smith, G.R., Sansom, M.S.P. and Sattelle, D.B.S.) [full info][bibtex]
Article: Potassium channels: structures, models, simulations. (by Sansom, M.S.P., Shrivastava, I.H., Bright, J.N., Tate, J. et al.) [full info][bibtex]
Article: Ion channels: open at last (by Sansom, M.S.P. and Capener, C.E.) [full info][bibtex]
Article: Introduction: stretching the envelope in structure-function studies of ion channels. (by Sansom, M.S.P.) [full info][bibtex]
Article: Water in ion channels and pores - simulation studies. (by Sansom, M.S.P., Bond, P., Beckstein, O., Biggin, P.C. et al.) [full info][bibtex]
Article: Ion channels: Frozen motion (by Sansom, M.S.P. and Shrivastava, I.H.) [full info][bibtex]
Article: K+ vs. Na+ ions in a K channel selectivity filter: a simulation study (by Shrivastava, I.H., Tieleman, D.P., Biggin, P.C. and Sansom, M.S.P.) [full info][bibtex]
Article: Molecular dynamics simulations and KcsA channel gating. (by Shrivastava, I.H. and Sansom, M.S.P.) [full info][bibtex]
Article: Free energy of a potassium ion in a model of the channel formed by an amphipathic leucine-serine peptide. (by Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Analysis and evaluation of channel models: simulations of alamethicin (by Tieleman, D.P., Hess, B. and Sansom, M.S.P.) [full info][bibtex]
Article: Mechanosensitive channels: stress relief (by Biggin, P.C. and Sansom, M.S.P.) [full info][bibtex]
Article: A prokaryotic glutamate receptor: homology modelling and molecular dynamics simulations of GluR0 (by Arinaminpathy, Y., Biggin, P.C., Shrivastava, I.H. and Sansom, M.S.P.) [full info][bibtex]
Inproceedings: Large scale biomolecular simulations: current status and future prospects (by Arinaminpathy, Y., Biggin, P.C., Bond, P.J., Domene, C. et al.) [full info][bibtex]
Article: A molecular dynamics investigation of mono- and dimeric states of the outer membrane enzyme OMPLA (by Baaden, M., Meier, C. and Sansom, M.S.P.) [full info][bibtex]
Article: (by Beckstein, O., Biggin, P.C., Bond, P.J., Bright, J.N. et al.) Ion channel gating: insights via molecular simulations[full info][bibtex]
Article: Liquid-vapor oscillations of water in hydrophobic nanopores (by Beckstein, O. and Sansom, M.S.P.) [full info][bibtex]
Article: Membrane protein dynamics vs. environment: simulations of OmpA in a micelle and in a bilayer (by Bond, P. and Sansom, M.S.P.) [full info][bibtex]
Article: The flexing/twirling helix: exploring the flexibility about molecular hinges formed by proline and glycine motifs in transmembrane helices (by Bright, J.N. and Sansom, M.S.P.) [full info][bibtex]
Article: (by Campbell, J.D, Biggin, P.C., Baaden, M. and and Sansom, M.S.P.) Extending the structure of an ABC transporter to atomic resolution: modelling and simulation studies of MsbA[full info][bibtex]
Article: Structural insights into the function of the human sulphonylurea receptor: a potassium channel regulator (by Campbell, J.D., Sansom, M.S.P. and Ashcroft, F.M.) [full info][bibtex]
Article: Filter flexibility in a mammalian K channel: models and simulations of Kir6.2 mutants (by Capener, C.E., Proks, P., Ashcroft, F.M. and Sansom, M.S.P.) [full info][bibtex]
Conference: Simulations of outer membrane proteins: comparing x-ray and NMR structures (by Katherine Cox) [full info][bibtex]
Article: Lipid-protein interactions and the membrane/water interfacial region (by Domene, C., Bond, P.J., Deol, S.S. and Sansom, M.S.P.) [full info][bibtex]
Article: Membrane protein simulation: ion channels and bacterial outer membrane proteins (by Domene, C., Bond, P. and Sansom, M.S.P.) [full info][bibtex]
Article: (by Domene, C. and Sansom, M.S.P.) A potassium channel, ions and water: simulation studies based on the high resolution X-ray structure of KcsA.[full info][bibtex]
Article: (by Domene, C., Haider, S. and Sansom, M.S.P.) Ion channel structures: a review of recent progress.[full info][bibtex]
Conference: Conformational dynamics of proline-induced molecular in transmembrane helices (by R D'Rozario, L Vaccaro and M S P Sansom) [full info][bibtex]
Article: Molecular dynamics simulations of the bacterial outer membrane protein FhuA: a comparative study of the ferrichrome-free and bound states. (by Faraldo-Gomez, J.D., Smith, G.R. and Sansom, M.S.P.) [full info][bibtex]
Article: Acquisition of siderophores in gram-negative bacteria (by Faraldo-Gomez, J.D. and Sansom, M.S.P.) [full info][bibtex]
Article: Molecular dynamics simulations of a K+-channel blocker: Tc1 Toxin from Tityus cambridgei (by Grottesi, A. and Sansom, M.S.P.) [full info][bibtex]
Article: Pores formed by the nicotinic receptor M2δ peptide: a molecular dynamics simulation study (by Law, R.J., Tieleman, D.P. and Sansom, M.S.P.) [full info][bibtex]
Article: Interdomain dynamics and ligand Binding: molecular dynamics simulations of glutamine binding protein. (by Pang, A., Arinaminpathy, Y., Sansom, M.S.P. and Biggin, P.C.) [full info][bibtex]
Article: Bend ribbon-forming tetrahydrofuran amino acids (by Smith, M.D., Claridge, T.D.W., Sansom, M.S.P. and Fleet, G.W.J.) [full info][bibtex]
Article: An atomic detail model for the human ATP binding cassette transporter P-glycoprotein derived from disulphide cross-linking and homology modeling (by Stenham, D.R., Campbell, J.D., Sansom, M.S.P., Higgins, C.F. et al.) [full info][bibtex]
Article: Understanding pH-dependent selectivity of alamethicin K18 channels by computer simulation (by Tieleman, D.P., Borisenko, V., Sansom, M.S.P. and Woolley, G.A.) [full info][bibtex]
Article: Identification of residues contributing to the ATP-binding site of Kir6.2 (by Trapp, S., Haider, S., Jones, P., Sansom, M.S.P. et al.) [full info][bibtex]
Inproceedings: BioSimGRID: a distributed database for biomolecular simulations (by Wu, B., Tai, K., Murdock, S., Ng, M.G. et al.) [full info][bibtex]
Article: The influence of geometry, surface character and flexibility on the permeation of ions and water through biological pores. (by Beckstein, O. and Sansom, M.S.P.) [full info][bibtex]
Article: The Kv channel S6 helix as a molecular switch: simulation studies (by Bright, J.N. and Sansom, M.S.P.) [full info][bibtex]
Article: Molecular modelling correctly predicts the functional importance of Phe594 in transmembrane helix 11 of the multidrug resistance protein, MRP1 (ABCC1) (by Campbell, J.D., Koike, K., Moreau, C., Sansom, M.S.P. et al.) [full info][bibtex]
Article: Exploring the electronic and mechanical properties of protein using conducting atomic force microscopy (by Zhao, J., Davis, J.J., Sansom, M.S.P. and Hung, A.) [full info][bibtex]
Article: Computer simulation of urea-water mixtures: A test of force field parameters for use in biomolecular simulation (by Smith LJ, Berendsen HJC and van Gunsteren WF) [full info][bibtex]
Article: Characterization of the molten globule state of retinol-binding protein using a molecular dynamics simulation approach (by Paci E, Greene LH, Jones RM and Smith LJ) [full info][bibtex]
Article: Characterization of the denaturation of human alpha-lactalbumin in urea by molecular dynamics simulations (by Smith LJ, Jones RM and van Gunsteren WF) [full info][bibtex]
Article: A theoretical study of polyimide flexibility (by Tiffany R Walsh, C G Harkins and Adrian P Sutton) [full info][bibtex]
Conference: Atomistic modelling of diffusional phase transformations with elastic strain (by D R Mason, R E Rudd and A P Sutton) [full info][bibtex]
Article: Stochastic Kinetic Monte Carlo algorithms for long-range Hamiltonians (by D R Mason, R E Rudd and A P Sutton) [full info][bibtex]
Inproceedings: A Technique for Checking the CSP sat Property (by S A Jassim and J M R Martin) [full info][bibtex]
Inproceedings: BSP Modelling of Two Tiered Architectures (by Martin, Jeremy M. R. and Tiskin, A. V.) [full info][bibtex]
Inproceedings: Supercomputing Resource Management - Experience with the SGI Cray Origin 2000 (by K M Measures, J M R Martin R C F McLatchie) [full info][bibtex]
Inproceedings: PC Clusters - parallel supercomputers of the future? (by D J Baker) [full info][bibtex]
Article: A three-dimensional lattice gas model for amphiphilic fluid (by Bruce M Boghosian, Peter V Coveney and and Peter J Love) [full info][bibtex]
Inproceedings: Steering High-Performance Parallel Programs: a Case Study (by P J Love and J M R Martin) [full info][bibtex]
Article: A tool for checking the CSP sat property (by J M R Martin) [full info][bibtex]
Inproceedings: A Visual BSP Programming Environment for Distributed Computing (by J M R Martin and A Wilson) [full info][bibtex]
Inproceedings: Application of Parallel Graph Algorithms to Concurrent Systems (by J M R Martin) [full info][bibtex]
Inproceedings: Parallel Algorithms for Deadlock and Livelock Analysis of Concurrent Systems (by J M R Martin and Y Huddart) [full info][bibtex]
Inproceedings: A CSP Model for Java Multithreading (by P H Welch and J M R Martin) [full info][bibtex]
Inproceedings: Formal Analysis of Concurrent Java Systems (by P H Welch and J M R Martin) [full info][bibtex]
Article: Three dimensional hydrodynamic lattice-gas simulations of domain growth and self-assembly in binary immiscible and ternary amphiphilic fluids (by Peter J Love, Peter V Coveney and Bruce M Boghosian) [full info][bibtex]
Article: Enabling computer models of the heart for high-performance computers and the grid (by Joe Pitt-Francis, Alan Garny and David Gavaghan) [full info][bibtex]
Mastersthesis: Development of an N-Dimensional dot-plot (by Rebecca Corlett) [full info][bibtex]
Mastersthesis: Pedigree-Analysis: Formal Specification and Parallelisation (by Angelo Franchini) [full info][bibtex]
Mastersthesis: Parallel Tools for Divergence Checking (by Yvonne Huddart) [full info][bibtex][URL]
Mastersthesis: A Visual Debugger for BSP (by Alex Wilson) [full info][bibtex]
Conference: Liquids, Glasses, and the Glass Transition (by Ludovic Berthier) [full info][bibtex]
Article: Comment on `Symmetrical Temperature-Chaos effect with Positive and Negative Temperature Shifts in a Spin Glass' (by Ludovic Berthier and Jean-Philippe Bouchaud) [full info][bibtex]
Article: Yield stress, heterogeneities and activated processes in soft glassy materials (by Ludovic Berthier) [full info][bibtex]
Article: Finite size scaling analysis of the glass transition (by Ludovic Berthier) [full info][bibtex]
Article: A consequence of local equilibration and heterogeneity in glassy materials (by Ludovic Berthier) [full info][bibtex]
Article: Non-topographic description of inherent structure dynamics in glass formers (by Ludovic Berthier and Juan P. Garrahan) [full info][bibtex]
Conference: A mesoscopic model to describe droplet spreading onto surfaces (by Alexandre Dupuis and Julia Yeomans) [full info][bibtex]
Inproceedings: Droplet spreading on heterogeneous surfaces using a three-dimensional lattice Boltzmann model (by A. Dupuis, A. Briant, C. Pooley and J.M. Yeomans) [full info][bibtex]
Article: Lattice Boltzmann simulations of attenuation-driven acoustic streaming (by D. Haydock and J.M. Yeomans) [full info][bibtex]
Article: Acoustic enhancement of diffusion in a porous material (by D. Haydock and J.M. Yeomans) [full info][bibtex]
Article: Rheology of distorted nematic liquid crystals (by D. Marenduzzo, E. Orlandini and J.M. Yeomans) [full info][bibtex]
Article: Fluctuation-dissipation relations in the non-equilibrium critical dynamics of Ising models (by Peter Mayer, Ludovic Berthier, Juan P. Garrahan and Peter Sollich) [full info][bibtex]
Conference: Shear thinning in dilute polymer solutions (by Jennifer Ryder and Julia Yeomans) [full info][bibtex]
Article: Dynamics of Polymer Packaging (by I Ali, D Marenduzzo and J.M. Yeomans) [full info][bibtex]
Article: Lattice Boltzmann simulations of contact line motion: I. Liquid-gas systems (by A.J. Briant, A.J. Wagner and J.M. Yeomans) [full info][bibtex]
Article: Jetting micron-scale droplets onto chemically heterogeneous surfaces (by J. Leopoldes, A. Dupuis, D. Bucknall and J.M. Yeomans) [full info][bibtex]
Article: Permeative flows in cholesteric liquid crystals (by D. Marenduzzo, E. Orlandini and J.M. Yeomans) [full info][bibtex]
Article: Polymer translocation: The effect of backflow (by I Ali and J.M. Yeomans) [full info][bibtex]