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Items: 1 to 50 of 219

1.

Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping.

Polyak I, Hutton L, Crespo-Otero R, Barbatti M, Knowles PJ.

J Chem Theory Comput. 2019 Jul 9;15(7):3929-3940. doi: 10.1021/acs.jctc.9b00396. Epub 2019 Jun 17.

PMID:
31244132
2.

Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence.

Kreplin DA, Knowles PJ, Werner HJ.

J Chem Phys. 2019 May 21;150(19):194106. doi: 10.1063/1.5094644.

PMID:
31117783
3.

Impaired hypothalamic leptin sensitivity in pseudopregnant rats treated with chronic prolactin to mimic pregnancy.

Augustine RA, Knowles PJ, Khant Aung Z, Grattan DR, Ladyman SR.

J Neuroendocrinol. 2019 Feb 25:e12702. doi: 10.1111/jne.12702. [Epub ahead of print]

PMID:
30803074
4.

Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression.

Polyak I, Richings GW, Habershon S, Knowles PJ.

J Chem Phys. 2019 Jan 28;150(4):041101. doi: 10.1063/1.5086358.

PMID:
30709252
5.

Precise characterisation of isolated molecules: general discussion.

Bacic Z, Benoit D, Besemer M, Bowman J, Bradforth S, Clary D, Donovan R, Fischer I, Gianturco F, Hochlaf M, Houston P, Knowles P, Leone S, Linguerri R, Manthe U, McCoy AB, Petersen J, Richardson J, Shan X, Slavíček P, Stoecklin T, Szalewicz K, van der Avoird A, Wester R, Worth G, Zehnacker-Rentien A.

Faraday Discuss. 2018 Dec 13;212(0):137-155. doi: 10.1039/c8fd90050g. No abstract available.

PMID:
30507986
6.

An Extended Computational Study of Criegee Intermediate-Alcohol Reactions.

Watson NAI, Black JA, Stonelake TM, Knowles PJ, Beames JM.

J Phys Chem A. 2019 Jan 10;123(1):218-229. doi: 10.1021/acs.jpca.8b09349. Epub 2018 Dec 20.

PMID:
30507197
7.

Dermal Absorption of Pesticide Residues.

Clarke JF, Cordery SF, Morgan NA, Knowles PK, Guy RH.

Chem Res Toxicol. 2018 Dec 17;31(12):1356-1363. doi: 10.1021/acs.chemrestox.8b00227. Epub 2018 Dec 6.

PMID:
30468381
8.

Quasi-variational coupled-cluster theory: Performance of perturbative treatments of connected triple excitations.

Black JA, Knowles PJ.

J Chem Phys. 2018 May 21;148(19):194102. doi: 10.1063/1.5006037.

PMID:
30307255
9.

Oxygen Activation Switch in the Copper Amine Oxidase of Escherichia coli.

Gaule TG, Smith MA, Tych KM, Pirrat P, Trinh CH, Pearson AR, Knowles PF, McPherson MJ.

Biochemistry. 2018 Sep 11;57(36):5301-5314. doi: 10.1021/acs.biochem.8b00633. Epub 2018 Aug 24.

10.

A secondary RET mutation in the activation loop conferring resistance to vandetanib.

Nakaoku T, Kohno T, Araki M, Niho S, Chauhan R, Knowles PP, Tsuchihara K, Matsumoto S, Shimada Y, Mimaki S, Ishii G, Ichikawa H, Nagatoishi S, Tsumoto K, Okuno Y, Yoh K, McDonald NQ, Goto K.

Nat Commun. 2018 Feb 12;9(1):625. doi: 10.1038/s41467-018-02994-7.

11.

Quantum Chemistry in Dataflow: Density-Fitting MP2.

Cooper B, Girdlestone S, Burovskiy P, Gaydadjiev G, Averbukh V, Knowles PJ, Luk W.

J Chem Theory Comput. 2017 Nov 14;13(11):5265-5272. doi: 10.1021/acs.jctc.7b00649. Epub 2017 Oct 20.

12.

One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms.

Hirata S, Doran AE, Knowles PJ, Ortiz JV.

J Chem Phys. 2017 Jul 28;147(4):044108. doi: 10.1063/1.4994837.

PMID:
28764347
13.

Drugging the catalytically inactive state of RET kinase in RET-rearranged tumors.

Plenker D, Riedel M, Brägelmann J, Dammert MA, Chauhan R, Knowles PP, Lorenz C, Keul M, Bührmann M, Pagel O, Tischler V, Scheel AH, Schütte D, Song Y, Stark J, Mrugalla F, Alber Y, Richters A, Engel J, Leenders F, Heuckmann JM, Wolf J, Diebold J, Pall G, Peifer M, Aerts M, Gevaert K, Zahedi RP, Buettner R, Shokat KM, McDonald NQ, Kast SM, Gautschi O, Thomas RK, Sos ML.

Sci Transl Med. 2017 Jun 14;9(394). pii: eaah6144. doi: 10.1126/scitranslmed.aah6144.

14.

Prolactin receptors in Rip-cre cells, but not in AgRP neurones, are involved in energy homeostasis.

Ladyman SR, MacLeod MA, Khant Aung Z, Knowles P, Phillipps HR, Brown RSE, Grattan DR.

J Neuroendocrinol. 2017 Oct;29(10). doi: 10.1111/jne.12474.

PMID:
28378505
15.

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations.

Beyer AN, Richardson JO, Knowles PJ, Rommel J, Althorpe SC.

J Phys Chem Lett. 2016 Nov 3;7(21):4374-4379. Epub 2016 Oct 24.

PMID:
27775889
16.

Conditional Deletion of the Prolactin Receptor Reveals Functional Subpopulations of Dopamine Neurons in the Arcuate Nucleus of the Hypothalamus.

Brown RS, Kokay IC, Phillipps HR, Yip SH, Gustafson P, Wyatt A, Larsen CM, Knowles P, Ladyman SR, LeTissier P, Grattan DR.

J Neurosci. 2016 Aug 31;36(35):9173-85. doi: 10.1523/JNEUROSCI.1471-16.2016.

17.

aPKC Inhibition by Par3 CR3 Flanking Regions Controls Substrate Access and Underpins Apical-Junctional Polarization.

Soriano EV, Ivanova ME, Fletcher G, Riou P, Knowles PP, Barnouin K, Purkiss A, Kostelecky B, Saiu P, Linch M, Elbediwy A, Kjær S, O'Reilly N, Snijders AP, Parker PJ, Thompson BJ, McDonald NQ.

Dev Cell. 2016 Aug 22;38(4):384-98. doi: 10.1016/j.devcel.2016.07.018.

18.

Laser spectroscopy of muonic deuterium.

Pohl R, Nez F, Fernandes LM, Amaro FD, Biraben F, Cardoso JM, Covita DS, Dax A, Dhawan S, Diepold M, Giesen A, Gouvea AL, Graf T, Hänsch TW, Indelicato P, Julien L, Knowles P, Kottmann F, Le Bigot EO, Liu YW, Lopes JA, Ludhova L, Monteiro CM, Mulhauser F, Nebel T, Rabinowitz P, dos Santos JM, Schaller LA, Schuhmann K, Schwob C, Taqqu D, Veloso JF, Antognini A; CREMA Collaboration.

Science. 2016 Aug 12;353(6300):669-73. doi: 10.1126/science.aaf2468.

19.

Osteoprotective Effects of Estrogen in the Maxillary Bone Depend on ERα.

Macari S, Ajay Sharma L, Wyatt A, Knowles P, Szawka RE, Garlet GP, Grattan DR, Dias GJ, Silva TA.

J Dent Res. 2016 Jun;95(6):689-96. doi: 10.1177/0022034516633154. Epub 2016 Feb 25.

PMID:
26917440
20.

Prolactin transport into mouse brain is independent of prolactin receptor.

Brown RS, Wyatt AK, Herbison RE, Knowles PJ, Ladyman SR, Binart N, Banks WA, Grattan DR.

FASEB J. 2016 Feb;30(2):1002-10. doi: 10.1096/fj.15-276519. Epub 2015 Nov 13.

PMID:
26567005
21.

Observation of Gravitationally Induced Vertical Striation of Polarized Ultracold Neutrons by Spin-Echo Spectroscopy.

Afach S, Ayres NJ, Ban G, Bison G, Bodek K, Chowdhuri Z, Daum M, Fertl M, Franke B, Griffith WC, Grujić ZD, Harris PG, Heil W, Hélaine V, Kasprzak M, Kermaidic Y, Kirch K, Knowles P, Koch HC, Komposch S, Kozela A, Krempel J, Lauss B, Lefort T, Lemière Y, Mtchedlishvili A, Musgrave M, Naviliat-Cuncic O, Pendlebury JM, Piegsa FM, Pignol G, Plonka-Spehr C, Prashanth PN, Quéméner G, Rawlik M, Rebreyend D, Ries D, Roccia S, Rozpedzik D, Schmidt-Wellenburg P, Severijns N, Thorne JA, Weis A, Wursten E, Wyszynski G, Zejma J, Zenner J, Zsigmond G.

Phys Rev Lett. 2015 Oct 16;115(16):162502. doi: 10.1103/PhysRevLett.115.162502. Epub 2015 Oct 16.

PMID:
26550870
22.

Highly stable atomic vector magnetometer based on free spin precession.

Afach S, Ban G, Bison G, Bodek K, Chowdhuri Z, Grujić ZD, Hayen L, Hélaine V, Kasprzak M, Kirch K, Knowles P, Koch HC, Komposch S, Kozela A, Krempel J, Lauss B, Lefort T, Lemière Y, Mtchedlishvili A, Naviliat-Cuncic O, Piegsa FM, Prashanth PN, Quéméner G, Rawlik M, Ries D, Roccia S, Rozpedzik D, Schmidt-Wellenburg P, Severjins N, Weis A, Wursten E, Wyszynski G, Zejma J, Zsigmond G.

Opt Express. 2015 Aug 24;23(17):22108-15. doi: 10.1364/OE.23.022108.

PMID:
26368184
23.

What Is the Price of Open-Source Software?

Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ.

J Phys Chem Lett. 2015 Jul 16;6(14):2751-4. doi: 10.1021/acs.jpclett.5b01258. No abstract available.

PMID:
26266858
24.

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo.

Thomas RE, Opalka D, Overy C, Knowles PJ, Alavi A, Booth GH.

J Chem Phys. 2015 Aug 7;143(5):054108. doi: 10.1063/1.4927594.

PMID:
26254643
25.

In Vitro Method to Quantify Dermal Absorption of Pesticide Residues.

Clarke JF, Cordery SF, Morgan NA, Knowles PK, Guy RH.

Chem Res Toxicol. 2015 Feb 16;28(2):166-8.

PMID:
25647690
26.

Probing the molecular mechanisms in copper amine oxidases by generating heterodimers.

Gaule TG, Smith MA, Pearson AR, Knowles PF, McPherson MJ.

Chembiochem. 2015 Mar 2;16(4):559-64. doi: 10.1002/cbic.201402653. Epub 2015 Jan 21.

27.

RET recognition of GDNF-GFRα1 ligand by a composite binding site promotes membrane-proximal self-association.

Goodman KM, Kjær S, Beuron F, Knowles PP, Nawrotek A, Burns EM, Purkiss AG, George R, Santoro M, Morris EP, McDonald NQ.

Cell Rep. 2014 Sep 25;8(6):1894-1904. doi: 10.1016/j.celrep.2014.08.040. Epub 2014 Sep 18.

28.

Oncogenic RET kinase domain mutations perturb the autophosphorylation trajectory by enhancing substrate presentation in trans.

Plaza-Menacho I, Barnouin K, Goodman K, Martínez-Torres RJ, Borg A, Murray-Rust J, Mouilleron S, Knowles P, McDonald NQ.

Mol Cell. 2014 Mar 6;53(5):738-51. doi: 10.1016/j.molcel.2014.01.015. Epub 2014 Feb 20.

29.

A cancer-associated mutation in atypical protein kinase Cι occurs in a substrate-specific recruitment motif.

Linch M, Sanz-Garcia M, Soriano E, Zhang Y, Riou P, Rosse C, Cameron A, Knowles P, Purkiss A, Kjaer S, McDonald NQ, Parker PJ.

Sci Signal. 2013 Sep 17;6(293):ra82. doi: 10.1126/scisignal.2004068.

PMID:
24045153
30.

A Bell-Bloom experiment with polarization-modulated light of arbitrary duty cycle.

Fescenko I, Knowles P, Weis A, Breschi E.

Opt Express. 2013 Jul 1;21(13):15121-30. doi: 10.1364/OE.21.015121.

PMID:
23842299
31.

2013 AAHA/AAFP fluid therapy guidelines for dogs and cats.

Davis H, Jensen T, Johnson A, Knowles P, Meyer R, Rucinsky R, Shafford H; American Association of Feline Practicioners; American Animal Hospital Association.

J Am Anim Hosp Assoc. 2013 May-Jun;49(3):149-59. doi: 10.5326/JAAHA-MS-5868.

PMID:
23645543
32.

Rigorously extensive orbital-invariant renormalized perturbative triples corrections from quasi-variational coupled cluster theory.

Robinson JB, Knowles PJ.

J Chem Phys. 2013 Feb 21;138(7):074104. doi: 10.1063/1.4791636.

PMID:
23444994
33.

Adenosine-binding motif mimicry and cellular effects of a thieno[2,3-d]pyrimidine-based chemical inhibitor of atypical protein kinase C isoenzymes.

Kjær S, Linch M, Purkiss A, Kostelecky B, Knowles PP, Rosse C, Riou P, Soudy C, Kaye S, Patel B, Soriano E, Murray-Rust J, Barton C, Dillon C, Roffey J, Parker PJ, McDonald NQ.

Biochem J. 2013 Apr 15;451(2):329-42. doi: 10.1042/BJ20121871.

PMID:
23418854
34.

Proton structure from the measurement of 2S-2P transition frequencies of muonic hydrogen.

Antognini A, Nez F, Schuhmann K, Amaro FD, Biraben F, Cardoso JM, Covita DS, Dax A, Dhawan S, Diepold M, Fernandes LM, Giesen A, Gouvea AL, Graf T, Hänsch TW, Indelicato P, Julien L, Kao CY, Knowles P, Kottmann F, Le Bigot EO, Liu YW, Lopes JA, Ludhova L, Monteiro CM, Mulhauser F, Nebel T, Rabinowitz P, dos Santos JM, Schaller LA, Schwob C, Taqqu D, Veloso JF, Vogelsang J, Pohl R.

Science. 2013 Jan 25;339(6118):417-20. doi: 10.1126/science.1230016.

35.

Application of the quasi-variational coupled cluster method to the nonlinear optical properties of model hydrogen systems.

Robinson JB, Knowles PJ.

J Chem Phys. 2012 Aug 7;137(5):054301. doi: 10.1063/1.4738758.

PMID:
22894342
36.

Benchmark Quasi-Variational Coupled Cluster Calculations of Multiple Bond Breaking.

Robinson JB, Knowles PJ.

J Chem Theory Comput. 2012 Aug 14;8(8):2653-60. doi: 10.1021/ct300416b. Epub 2012 Jul 16.

PMID:
26592110
37.

Finance. Putting a price on psychiatric care.

Walker J, Amos T, Knowles P, Batson S, Craissati J.

Health Serv J. 2012 Mar 1;122(6296):22-4. No abstract available.

PMID:
22571067
38.

Breaking multiple covalent bonds with Hartree-Fock-based quantum chemistry: Quasi-Variational Coupled Cluster theory with perturbative treatment of triple excitations.

Robinson JB, Knowles PJ.

Phys Chem Chem Phys. 2012 May 21;14(19):6729-32. doi: 10.1039/c2cp40698e. Epub 2012 Apr 13.

PMID:
22498890
39.

Quasi-variational coupled cluster theory.

Robinson JB, Knowles PJ.

J Chem Phys. 2012 Feb 7;136(5):054114. doi: 10.1063/1.3680560.

PMID:
22320732
40.

Clogging in subsurface-flow treatment wetlands: measurement, modeling and management.

Nivala J, Knowles P, Dotro G, García J, Wallace S.

Water Res. 2012 Apr 15;46(6):1625-40. doi: 10.1016/j.watres.2011.12.051. Epub 2011 Dec 30. Review.

PMID:
22284912
41.

Is the proton radius a player in the redefinition of the International System of Units?

Nez F, Antognini A, Amaro FD, Biraben F, Cardoso JM, Covita D, Dax A, Dhawan S, Fernandes L, Giesen A, Graf T, Hänsch TW, Indelicato P, Julien L, Kao CY, Knowles PE, Le Bigot E, Liu YW, Lopes JA, Ludhova L, Monteiro CM, Mulhauser F, Nebel T, Rabinowitz P, dos Santos JM, Schaller L, Schuhmann K, Schwob C, Taqqu D, Veloso JF, Kottmann F, Pohl R.

Philos Trans A Math Phys Eng Sci. 2011 Oct 28;369(1953):4064-77. doi: 10.1098/rsta.2011.0233.

PMID:
21930565
42.

Approximate variational coupled cluster theory.

Robinson JB, Knowles PJ.

J Chem Phys. 2011 Jul 28;135(4):044113. doi: 10.1063/1.3615060.

PMID:
21806096
43.

Tyrosine 381 in E. coli copper amine oxidase influences substrate specificity.

Kurtis CR, Knowles PF, Parsons MR, Gaule TG, Phillips SE, McPherson MJ.

J Neural Transm (Vienna). 2011 Jul;118(7):1043-53. doi: 10.1007/s00702-011-0620-y. Epub 2011 Mar 10.

PMID:
21547391
44.

Analysis of clogging in constructed wetlands using magnetic resonance.

Morris RH, Newton MI, Knowles PR, Bencsik M, Davies PA, Griffin P, McHale G.

Analyst. 2011 Jun 7;136(11):2283-6. doi: 10.1039/c0an00986e. Epub 2011 Apr 20.

PMID:
21505710
45.

Focal adhesion kinase (FAK) binds RET kinase via its FERM domain, priming a direct and reciprocal RET-FAK transactivation mechanism.

Plaza-Menacho I, Morandi A, Mologni L, Boender P, Gambacorti-Passerini C, Magee AI, Hofstra RM, Knowles P, McDonald NQ, Isacke CM.

J Biol Chem. 2011 May 13;286(19):17292-302. doi: 10.1074/jbc.M110.168500. Epub 2011 Mar 22.

46.

Dissecting the mechanism of oxygen trafficking in a metalloenzyme.

Smith MA, Knowles PF, McPherson MJ, Pearson AR.

Faraday Discuss. 2011;148:269-82; discussion 299-314.

PMID:
21322489
47.

Molecular recognition of the Tes LIM2-3 domains by the actin-related protein Arp7A.

Boëda B, Knowles PP, Briggs DC, Murray-Rust J, Soriano E, Garvalov BK, McDonald NQ, Way M.

J Biol Chem. 2011 Apr 1;286(13):11543-54. doi: 10.1074/jbc.M110.171264. Epub 2011 Jan 29.

48.

Benchmark studies of variational, unitary and extended coupled cluster methods.

Cooper B, Knowles PJ.

J Chem Phys. 2010 Dec 21;133(23):234102. doi: 10.1063/1.3520564.

PMID:
21186853
49.

A linked electron pair functional.

Knowles PJ, Cooper B.

J Chem Phys. 2010 Dec 14;133(22):224106. doi: 10.1063/1.3507876.

PMID:
21171682
50.

Nicotinic stimulation of catecholamine synthesis and tyrosine hydroxylase phosphorylation in cervine adrenal medullary chromaffin cells.

Knowles PJ, Douglas SA, Bunn SJ.

J Neuroendocrinol. 2011 Mar;23(3):224-31. doi: 10.1111/j.1365-2826.2010.02100.x.

PMID:
21121973

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