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Items: 1 to 50 of 127

1.

Large-Scale Study of Hydration Environments through Hydration Sites.

Irwin BWJ, Vukovic S, Payne MC, Huggins DJ.

J Phys Chem B. 2019 May 16;123(19):4220-4229. doi: 10.1021/acs.jpcb.9b02490. Epub 2019 May 7.

PMID:
31025866
2.

Prediction of GABARAP interaction with the GABA type A receptor.

Irwin BWJ, Vukovič S, Payne MC, ElGamacy M, Chau PL.

Proteins. 2018 Dec;86(12):1251-1264. doi: 10.1002/prot.25589. Epub 2018 Nov 4.

3.

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.

Allen AEA, Payne MC, Cole DJ.

J Chem Theory Comput. 2018 Jan 9;14(1):274-281. doi: 10.1021/acs.jctc.7b00785. Epub 2017 Dec 6.

PMID:
29161029
4.

Evidence of Correlated Static Disorder in the Fenna-Matthews-Olson Complex.

Fokas AS, Cole DJ, Hine NDM, Wells SA, Payne MC, Chin AW.

J Phys Chem Lett. 2017 May 18;8(10):2350-2356. doi: 10.1021/acs.jpclett.7b00669. Epub 2017 May 11.

PMID:
28485971
5.

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red.

Zuehlsdorff TJ, Haynes PD, Payne MC, Hine ND.

J Chem Phys. 2017 Mar 28;146(12):124504. doi: 10.1063/1.4979196.

6.

Modeling Pair Distribution Functions of Rare-Earth Phosphate Glasses Using Principal Component Analysis.

Cole JM, Cheng X, Payne MC.

Inorg Chem. 2016 Nov 7;55(21):10870-10880. Epub 2016 Oct 18.

PMID:
27753490
7.
8.

Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory.

Tait EW, Ratcliff LE, Payne MC, Haynes PD, Hine ND.

J Phys Condens Matter. 2016 May 18;28(19):195202. doi: 10.1088/0953-8984/28/19/195202. Epub 2016 Apr 20.

9.

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

Cole DJ, Vilseck JZ, Tirado-Rives J, Payne MC, Jorgensen WL.

J Chem Theory Comput. 2016 May 10;12(5):2312-23. doi: 10.1021/acs.jctc.6b00027. Epub 2016 Apr 21.

10.

Solvent Effects on Electronic Excitations of an Organic Chromophore.

Zuehlsdorff TJ, Haynes PD, Hanke F, Payne MC, Hine ND.

J Chem Theory Comput. 2016 Apr 12;12(4):1853-61. doi: 10.1021/acs.jctc.5b01014. Epub 2016 Mar 25.

11.
12.

Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms.

Lee LP, Limas NG, Cole DJ, Payne MC, Skylaris CK, Manz TA.

J Chem Theory Comput. 2014 Dec 9;10(12):5377-90. doi: 10.1021/ct500766v.

PMID:
26583221
13.

Large-Scale Density Functional Theory Transition State Searching in Enzymes.

Lever G, Cole DJ, Lonsdale R, Ranaghan KE, Wales DJ, Mulholland AJ, Skylaris CK, Payne MC.

J Phys Chem Lett. 2014 Nov 6;5(21):3614-9. doi: 10.1021/jz5018703. Epub 2014 Oct 9.

PMID:
26278727
14.

Identifying and tracing potential energy surfaces of electronic excitations with specific character via their transition origins: application to oxirane.

Li JH, Zuehlsdorff TJ, Payne MC, Hine ND.

Phys Chem Chem Phys. 2015 May 14;17(18):12065-79. doi: 10.1039/c5cp01018g.

PMID:
25875632
15.

Does water dope carbon nanotubes?

Bell RA, Payne MC, Mostofi AA.

J Chem Phys. 2014 Oct 28;141(16):164703. doi: 10.1063/1.4898712.

16.

Constrained geometric simulation of the nicotinic acetylcholine receptor.

Belfield WJ, Cole DJ, Martin IL, Payne MC, Chau PL.

J Mol Graph Model. 2014 Jul;52:1-10. doi: 10.1016/j.jmgm.2014.05.001. Epub 2014 Jun 6.

PMID:
24955489
17.

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects.

Weber C, Cole DJ, O'Regan DD, Payne MC.

Proc Natl Acad Sci U S A. 2014 Apr 22;111(16):5790-5. doi: 10.1073/pnas.1322966111. Epub 2014 Apr 9.

18.

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex.

Cole DJ, Chin AW, Hine ND, Haynes PD, Payne MC.

J Phys Chem Lett. 2013 Dec 19;4(24):4206-12. doi: 10.1021/jz402000c. Epub 2013 Nov 27.

PMID:
26296166
19.

Polarized Protein-Specific Charges from Atoms-in-Molecule Electron Density Partitioning.

Lee LP, Cole DJ, Skylaris CK, Jorgensen WL, Payne MC.

J Chem Theory Comput. 2013 Jul 9;9(7):2981-2991. Epub 2013 Jun 11.

20.

Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes.

Huggins DJ, Payne MC.

J Phys Chem B. 2013 Jul 11;117(27):8232-44. doi: 10.1021/jp4042233. Epub 2013 Jun 26.

21.

Spin filtering and magneto-resistive effect at the graphene/h-BN ribbon interface.

Dubois SM, Declerck X, Charlier JC, Payne MC.

ACS Nano. 2013 May 28;7(5):4578-85. doi: 10.1021/nn401322t. Epub 2013 May 3.

PMID:
23641732
22.

Importance of many-body effects in the Kernel of hemoglobin for ligand binding.

Weber C, O'Regan DD, Hine ND, Littlewood PB, Kotliar G, Payne MC.

Phys Rev Lett. 2013 Mar 8;110(10):106402. Epub 2013 Mar 6.

PMID:
23521275
23.

Electrostatic considerations affecting the calculated HOMO-LUMO gap in protein molecules.

Lever G, Cole DJ, Hine ND, Haynes PD, Payne MC.

J Phys Condens Matter. 2013 Apr 17;25(15):152101. doi: 10.1088/0953-8984/25/15/152101. Epub 2013 Mar 7.

24.

Natural bond orbital analysis in the ONETEP code: applications to large protein systems.

Lee LP, Cole DJ, Payne MC, Skylaris CK.

J Comput Chem. 2013 Mar 5;34(6):429-44. doi: 10.1002/jcc.23150. Epub 2012 Oct 15.

PMID:
23065758
25.

Vanadium dioxide: a Peierls-Mott insulator stable against disorder.

Weber C, O'Regan DD, Hine ND, Payne MC, Kotliar G, Littlewood PB.

Phys Rev Lett. 2012 Jun 22;108(25):256402. Epub 2012 Jun 20.

PMID:
23004627
26.

Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U.

Cole DJ, O'Regan DD, Payne MC.

J Phys Chem Lett. 2012 Jun 7;3(11):1448-52. doi: 10.1021/jz3004188. Epub 2012 May 14.

PMID:
26285620
27.

Ecoregional analysis of nearshore sea-surface temperature in the North Pacific.

Payne MC, Brown CA, Reusser DA, Lee H 2nd.

PLoS One. 2012;7(1):e30105. doi: 10.1371/journal.pone.0030105. Epub 2012 Jan 11.

28.

QM/MM simulation of liquid water with an adaptive quantum region.

Bernstein N, Várnai C, Solt I, Winfield SA, Payne MC, Simon I, Fuxreiter M, Csányi G.

Phys Chem Chem Phys. 2012 Jan 14;14(2):646-56. doi: 10.1039/c1cp22600b. Epub 2011 Nov 16.

PMID:
22089416
29.

Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface.

Huggins DJ, Marsh M, Payne MC.

J Chem Theory Comput. 2011 Nov 8;7(11):3514-3522. Epub 2011 Sep 20.

30.

Interrogation of the protein-protein interactions between human BRCA2 BRC repeats and RAD51 reveals atomistic determinants of affinity.

Cole DJ, Rajendra E, Roberts-Thomson M, Hardwick B, McKenzie GJ, Payne MC, Venkitaraman AR, Skylaris CK.

PLoS Comput Biol. 2011 Jul;7(7):e1002096. doi: 10.1371/journal.pcbi.1002096. Epub 2011 Jul 14.

31.

Magnetic response of single-walled carbon nanotubes induced by an external magnetic field.

Kibalchenko M, Payne MC, Yates JR.

ACS Nano. 2011 Jan 25;5(1):537-45. doi: 10.1021/nn102590b. Epub 2010 Dec 20.

PMID:
21171576
32.

Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

Hine ND, Haynes PD, Mostofi AA, Payne MC.

J Chem Phys. 2010 Sep 21;133(11):114111. doi: 10.1063/1.3492379.

33.

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

Huggins DJ, McKenzie GJ, Robinson DD, Narváez AJ, Hardwick B, Roberts-Thomson M, Venkitaraman AR, Grant GH, Payne MC.

PLoS Comput Biol. 2010 Aug 12;6(8). pii: e1000880. doi: 10.1371/journal.pcbi.1000880.

34.

Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons.

Bartók AP, Payne MC, Kondor R, Csányi G.

Phys Rev Lett. 2010 Apr 2;104(13):136403. Epub 2010 Apr 1.

PMID:
20481899
35.

Time averaging of NMR chemical shifts in the MLF peptide in the solid state.

De Gortari I, Portella G, Salvatella X, Bajaj VS, van der Wel PC, Yates JR, Segall MD, Pickard CJ, Payne MC, Vendruscolo M.

J Am Chem Soc. 2010 May 5;132(17):5993-6000. doi: 10.1021/ja9062629.

PMID:
20387894
36.

PrP conformational transitions alter species preference of a PrP-specific antibody.

Zou WQ, Langeveld J, Xiao X, Chen S, McGeer PL, Yuan J, Payne MC, Kang HE, McGeehan J, Sy MS, Greenspan NS, Kaplan D, Wang GX, Parchi P, Hoover E, Kneale G, Telling G, Surewicz WK, Kong Q, Guo JP.

J Biol Chem. 2010 Apr 30;285(18):13874-84. doi: 10.1074/jbc.M109.088831. Epub 2010 Mar 1.

37.

Water structuring and collagen adsorption at hydrophilic and hydrophobic silicon surfaces.

Cole DJ, Payne MC, Ciacchi LC.

Phys Chem Chem Phys. 2009 Dec 28;11(48):11395-9. doi: 10.1039/b816125a. Epub 2009 Oct 20.

PMID:
20024408
38.

Evaluating boundary dependent errors in QM/MM simulations.

Solt I, Kulhánek P, Simon I, Winfield S, Payne MC, Csányi G, Fuxreiter M.

J Phys Chem B. 2009 Apr 30;113(17):5728-35. doi: 10.1021/jp807277r.

PMID:
19341253
39.

Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code.

Skylaris CK, Haynes PD, Mostofi AA, Payne MC.

J Phys Condens Matter. 2008 Feb 13;20(6):064209. doi: 10.1088/0953-8984/20/6/064209. Epub 2008 Jan 24.

PMID:
21693871
40.

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

Cole DJ, Payne MC, Csányi G, Spearing SM, Colombi Ciacchi L.

J Chem Phys. 2007 Nov 28;127(20):204704.

PMID:
18052443
41.

Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations.

Heady L, Fernandez-Serra M, Mancera RL, Joyce S, Venkitaraman AR, Artacho E, Skylaris CK, Ciacchi LC, Payne MC.

J Med Chem. 2006 Aug 24;49(17):5141-53.

PMID:
16913703
42.

New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2.

Lin Z, Orlov A, Lambert RM, Payne MC.

J Phys Chem B. 2005 Nov 10;109(44):20948-52.

PMID:
16853715
43.

First-principles molecular-dynamics study of native oxide growth on Si(001).

Ciacchi LC, Payne MC.

Phys Rev Lett. 2005 Nov 4;95(19):196101. Epub 2005 Nov 2.

PMID:
16383998
44.

Myosin phosphatase isoform switching in vascular smooth muscle development.

Payne MC, Zhang HY, Prosdocimo T, Joyce KM, Koga Y, Ikebe M, Fisher SA.

J Mol Cell Cardiol. 2006 Feb;40(2):274-82. Epub 2005 Dec 13.

PMID:
16356512
45.

A novel quantum/classical hybrid simulation technique.

Payne MC, Csányi G, Albaret T, De Vita A.

Chemphyschem. 2005 Sep 5;6(9):1731-4. No abstract available.

PMID:
16144009
46.

Surface diffusion: the low activation energy path for nanotube growth.

Hofmann S, Csányi G, Ferrari AC, Payne MC, Robertson J.

Phys Rev Lett. 2005 Jul 15;95(3):036101. Epub 2005 Jul 12.

PMID:
16090757
47.

Introducing ONETEP: linear-scaling density functional simulations on parallel computers.

Skylaris CK, Haynes PD, Mostofi AA, Payne MC.

J Chem Phys. 2005 Feb 22;122(8):84119.

PMID:
15836032
48.

"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.

Csányi G, Albaret T, Payne MC, De Vita A.

Phys Rev Lett. 2004 Oct 22;93(17):175503. Epub 2004 Oct 19.

PMID:
15525089
49.

"Hot-atom" O2 dissociation and oxide nucleation on Al(111).

Ciacchi LC, Payne MC.

Phys Rev Lett. 2004 Apr 30;92(17):176104. Epub 2004 Apr 30.

PMID:
15169173
50.

The search for life on Europa: limiting environmental factors, potential habitats, and Earth analogues.

Marion GM, Fritsen CH, Eicken H, Payne MC.

Astrobiology. 2003 Winter;3(4):785-811.

PMID:
14987483

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