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Mike Payne

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TOP 3
Greg Lever; Daniel J Cole; Peter D Haynes; Nicholas D M Hine; Mike C Payne
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
Cédric Weber; Nicholas D M Hine; Gabriel Kotliar; Peter B Littlewood; David D O'Regan; Mike C Payne
Importance of many-body effects in the Kernel of hemoglobin for ligand binding.
Louis P Lee; Mike C Payne; Daniel J Cole; Chris-Kriton Skylaris
Natural bond orbital analysis in the ONETEP code: applications to large protein systems.

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All Publications

2013: Greg Lever; Daniel J Cole; Peter D Haynes; Nicholas D M Hine; Mike C Payne
Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.
Journal of physics. Condensed matter : an Institute of Physics journal 2013;25(15):152101.
2013: Cédric Weber; Nicholas D M Hine; Gabriel Kotliar; Peter B Littlewood; David D O'Regan; Mike C Payne
Importance of many-body effects in the Kernel of hemoglobin for ligand binding.
Physical review letters 2013;110(10):106402.
2013: Louis P Lee; Mike C Payne; Daniel J Cole; Chris-Kriton Skylaris
Natural bond orbital analysis in the ONETEP code: applications to large protein systems.
Journal of computational chemistry 2013;34(6):429-44.
2012: Cédric Weber; Nicholas D M Hine; Gabriel Kotliar; David D O'Regan; Mike C Payne; Peter B Littlewood
Vanadium dioxide: a Peierls-Mott insulator stable against disorder.
Physical review letters 2012;108(25):256402.
2011: Daniel J Cole; Bryn Hardwick; Grahame J McKenzie; Mike C Payne; Eeson Rajendra; Meredith Roberts-Thomson; Ashok R Venkitaraman; Chris-Kriton Skylaris
Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity.
PLoS computational biology 2011;7(7):e1002096.
2011: Mikhail Kibalchenko; Mike C Payne; Jonathan R Yates
Magnetic response of single-walled carbon nanotubes induced by an external magnetic field.
ACS nano 2011;5(1):537-45.
2010: N D M Hine; P D Haynes; A A Mostofi; Mike C Payne
Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.
The Journal of chemical physics 2010;133(11):114111.
2010: Itzam De Gortari; Guillem Portella; Xavier Salvatella; Vikram S Bajaj; Patrick van der Wel; Jonathan R Yates; MD Segall; Chris J Pickard; Mike C Payne; Michele Vendruscolo
Time averaging of NMR chemical shifts in the MLF peptide in the solid state.
Journal of the American Chemical Society 2010;132(17):5993-6000.
2010: Albert P Bartók; Mike C Payne; Risi Kondor; Gábor Csányi
Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.
Physical review letters 2010;104(13):136403.
2010: David J Huggins; Grahame J McKenzie; Daniel D Robinson; Ana J Narváez; Bryn Hardwick; Meredith Roberts-Thomson; Ashok R Venkitaraman; Guy H Grant; Mike C Payne
Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.
PLoS computational biology 2010;6(8):.
2009: Daniel J Cole; Mike C Payne; Lucio Colombi Ciacchi
Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces.
Physical chemistry chemical physics : PCCP 2009;11(48):11395-9.
2009: Iván Solt; Petr Kulhánek; István Simon; Steven Winfield; Mike C Payne; Gábor Csányi; Monika Fuxreiter
Evaluating boundary dependent errors in QM/MM simulations.
The journal of physical chemistry. B 2009;113(17):5728-35.
2008: Chris-Kriton Skylaris; Peter D Haynes; Arash A Mostofi; Mike C Payne
Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code.
Journal of physics. Condensed matter : an Institute of Physics journal 2008;20(6):064209.
2007: Daniel J Cole; Mike C Payne; Gábor Csányi; S Mark Spearing; Lucio Colombi Ciacchi
Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.
The Journal of chemical physics 2007;127(20):204704.
2006: Lucy Heady; Marivi Fernandez-Serra; Ricardo L Mancera; Sian Joyce; Ashok R Venkitaraman; Emilio Artacho; Chris-Kriton Skylaris; Lucio Colombi Ciacchi; Mike C Payne
Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.
Journal of medicinal chemistry 2006;49(17):5141-53.
2005: Lucio Colombi Ciacchi; Mike C Payne
First-principles molecular-dynamics study of native oxide growth on Si(001).
Physical review letters 2005;95(19):196101.
2005: Mike C Payne; Gábor Csányi; Tristan Albaret; Alessandro De Vita
A novel quantum/classical hybrid simulation technique.
Chemphyschem : a European journal of chemical physics and physical chemistry 2005;6(9):1731-4.
2005: Stephan Hofmann; Gábor Csányi; Andrea C Ferrari; Mike C Payne; John Robertson
Surface diffusion: the low activation energy path for nanotube growth.
Physical review letters 2005;95(3):036101.
2005: Chris-Kriton Skylaris; Peter D Haynes; Arash A Mostofi; Mike C Payne
Introducing ONETEP: linear-scaling density functional simulations on parallel computers.
The Journal of chemical physics 2005;122(8):84119.
2004: Gábor Csányi; T Albaret; Mike C Payne; A De Vita
"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.
Physical review letters 2004;93(17):175503.
2004: Lucio Colombi Ciacchi; Mike C Payne
"Hot-atom" O2 dissociation and oxide nucleation on Al(111).
Physical review letters 2004;92(17):176104.
2003: Andriy H Nevidomskyy; Gábor Csányi; Mike C Payne
Chemically active substitutional nitrogen impurity in carbon nanotubes.
Physical review letters 2003;91(10):105502.
2001: M R Jarvis; R Pérez; Mike C Payne
Can atomic force microscopy achieve atomic resolution in contact mode?
Physical review letters 2001;86(7):1287-90.
1999: MD Segall; Mike C Payne; S Wynne Ellis; Geoffrey T Tucker; P J Eddershaw
First principles investigation of singly reduced cytochrome P450.
Xenobiotica; the fate of foreign compounds in biological systems 1999;29(6):561-71.
1998: MD Segall; Mike C Payne; W Ellis; Geoffrey T Tucker; N Boyes
Evidence for stabilization of the low-spin state of cytochrome P450 due to shortening of the proximal heme bond.
Chemical research in toxicology 1998;11(8):962-6.
1998: MD Segall; Mike C Payne; S Wynne Ellis; Geoffrey T Tucker; R N Boyes
An ab initio approach to the understanding of cytochrome P450-ligand interactions.
Xenobiotica; the fate of foreign compounds in biological systems 1998;28(1):15-20.
1997: MD Segall; Mike C Payne; S Wynne Ellis; Geoffrey T Tucker; R N Boyes
Ab initio molecular modeling in the study of drug metabolism.
European journal of drug metabolism and pharmacokinetics 1997;22(4):283-9.