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Items: 1 to 50 of 115

1.

Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors.

Sartori GR, Leitão A, Montanari CA, Laughton CA.

PLoS One. 2019 Dec 19;14(12):e0222055. doi: 10.1371/journal.pone.0222055. eCollection 2019.

2.

Poly(triazolyl methacrylate) glycopolymers as potential targeted unimolecular nanocarriers.

Madeira do O J, Foralosso R, Yilmaz G, Mastrotto F, King PJS, Xerri RM, He Y, van der Walle CF, Fernandez-Trillo F, Laughton CA, Styliari I, Stolnik S, Mantovani G.

Nanoscale. 2019 Nov 28;11(44):21155-21166. doi: 10.1039/c9nr05836b. Epub 2019 Oct 30.

PMID:
31663091
3.

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes.

Quilles JC Jr, Tezuka DY, Lopes CD, Ribeiro FL, Laughton CA, de Albuquerque S, Montanari CA, Leitão A.

Exp Parasitol. 2019 May;200:84-91. doi: 10.1016/j.exppara.2019.04.001. Epub 2019 Apr 5.

PMID:
30954455
4.

CoCo-MD: A Simple and Effective Method for the Enhanced Sampling of Conformational Space.

Shkurti A, Styliari ID, Balasubramanian V, Bethune I, Pedebos C, Jha S, Laughton CA.

J Chem Theory Comput. 2019 Apr 9;15(4):2587-2596. doi: 10.1021/acs.jctc.8b00657. Epub 2019 Mar 5.

PMID:
30620585
5.

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles.

Dos Santos AM, Cianni L, De Vita D, Rosini F, Leitão A, Laughton CA, Lameira J, Montanari CA.

Phys Chem Chem Phys. 2018 Sep 26;20(37):24317-24328. doi: 10.1039/c8cp03320j.

PMID:
30211406
6.

In Silico Screening for Solid Dispersions: The Trouble with Solubility Parameters and χFH.

Turpin ER, Taresco V, Al-Hachami WA, Booth J, Treacher K, Tomasi S, Alexander C, Burley J, Laughton CA, Garnett MC.

Mol Pharm. 2018 Oct 1;15(10):4654-4667. doi: 10.1021/acs.molpharmaceut.8b00637. Epub 2018 Sep 4.

PMID:
30142269
7.

Correction: Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.

Di Pietro O, Juárez-Jiménez J, Muñoz-Torrero D, Laughton CA, Luque FJ.

PLoS One. 2017 Dec 21;12(12):e0190327. doi: 10.1371/journal.pone.0190327. eCollection 2017.

8.

Unveiling a novel transient druggable pocket in BACE-1 through molecular simulations: Conformational analysis and binding mode of multisite inhibitors.

Di Pietro O, Juárez-Jiménez J, Muñoz-Torrero D, Laughton CA, Luque FJ.

PLoS One. 2017 May 15;12(5):e0177683. doi: 10.1371/journal.pone.0177683. eCollection 2017. Erratum in: PLoS One. 2017 Dec 21;12 (12 ):e0190327.

9.

Rapid Nanogram Scale Screening Method of Microarrays to Evaluate Drug-Polymer Blends Using High-Throughput Printing Technology.

Taresco V, Louzao I, Scurr D, Booth J, Treacher K, McCabe J, Turpin E, Laughton CA, Alexander C, Burley JC, Garnett MC.

Mol Pharm. 2017 Jun 5;14(6):2079-2087. doi: 10.1021/acs.molpharmaceut.7b00182. Epub 2017 May 19.

PMID:
28502181
10.

The fitness burden imposed by synthesising quorum sensing signals.

Ruparell A, Dubern JF, Ortori CA, Harrison F, Halliday NM, Emtage A, Ashawesh MM, Laughton CA, Diggle SP, Williams P, Barrett DA, Hardie KR.

Sci Rep. 2016 Sep 12;6:33101. doi: 10.1038/srep33101.

11.

GPCRs through the keyhole: the role of protein flexibility in ligand binding to β-adrenoceptors.

Emtage AL, Mistry SN, Fischer PM, Kellam B, Laughton CA.

J Biomol Struct Dyn. 2017 Sep;35(12):2604-2619. doi: 10.1080/07391102.2016.1226197. Epub 2016 Sep 1.

PMID:
27532213
12.

Multiscale modeling of drug-polymer nanoparticle assembly identifies parameters influencing drug encapsulation efficiency.

Mackenzie R, Booth J, Alexander C, Garnett MC, Laughton CA.

J Chem Theory Comput. 2015 Jun 9;11(6):2705-13. doi: 10.1021/ct501152a. Epub 2015 May 27.

PMID:
26575566
13.

Parmbsc1: a refined force field for DNA simulations.

Ivani I, Dans PD, Noy A, Pérez A, Faustino I, Hospital A, Walther J, Andrio P, Goñi R, Balaceanu A, Portella G, Battistini F, Gelpí JL, González C, Vendruscolo M, Laughton CA, Harris SA, Case DA, Orozco M.

Nat Methods. 2016 Jan;13(1):55-8. doi: 10.1038/nmeth.3658. Epub 2015 Nov 16.

14.

In vitro antitumor mechanism of (E)-N-(2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)pyridin-3-yl)methanesulfonamide.

Lu T, Laughton CA, Wang S, Bradshaw TD.

Mol Pharmacol. 2015 Jan;87(1):18-30. doi: 10.1124/mol.114.093245. Epub 2014 Oct 14.

PMID:
25316768
15.

Investigation of the flexibility of protein kinases implicated in the pathology of Alzheimer's disease.

Mazanetz MP, Laughton CA, Fischer PM.

Molecules. 2014 Jun 30;19(7):9134-59. doi: 10.3390/molecules19079134.

16.

Investigating the binding preferences of small molecule inhibitors of human protein arginine methyltransferase 1 using molecular modelling.

Hong W, Li J, Laughton CA, Yap LF, Paterson IC, Wang H.

J Mol Graph Model. 2014 Jun;51:193-202. doi: 10.1016/j.jmgm.2014.05.010. Epub 2014 Jun 4.

PMID:
24937176
17.

Molecular dynamics simulations of the adenosine A2a receptor in POPC and POPE lipid bilayers: effects of membrane on protein behavior.

Ng HW, Laughton CA, Doughty SW.

J Chem Inf Model. 2014 Feb 24;54(2):573-81. doi: 10.1021/ci400463z. Epub 2014 Feb 7.

PMID:
24460123
18.

The study of interactions between DNA and PcrA DNA helicase by using targeted molecular dynamic simulations.

Wang H, Cui J, Hong W, Paterson IC, Laughton CA.

J Mol Model. 2013 Nov;19(11):4997-5006. doi: 10.1007/s00894-013-2008-4. Epub 2013 Sep 26.

PMID:
24068309
19.

Conversion of a non-selective adenosine receptor antagonist into A3-selective high affinity fluorescent probes using peptide-based linkers.

Vernall AJ, Stoddart LA, Briddon SJ, Ng HW, Laughton CA, Doughty SW, Hill SJ, Kellam B.

Org Biomol Chem. 2013 Sep 14;11(34):5673-82. doi: 10.1039/c3ob41221k.

PMID:
23881285
20.

Molecular dynamics simulations of the adenosine A2a receptor: structural stability, sampling, and convergence.

Ng HW, Laughton CA, Doughty SW.

J Chem Inf Model. 2013 May 24;53(5):1168-78. doi: 10.1021/ci300610w. Epub 2013 Apr 25.

PMID:
23514445
21.

The inhibitory effects of vinylphosphonate-linked thymidine dimers on the unidirectional translocation of PcrA helicase along DNA: a molecular modelling study.

Wang H, Laughton CA.

Phys Chem Chem Phys. 2012 Sep 21;14(35):12230-7. doi: 10.1039/c2cp41193h. Epub 2012 Aug 6.

PMID:
22864246
22.

Application of Drug-Perturbed Essential Dynamics/Molecular Dynamics (ED/MD) to Virtual Screening and Rational Drug Design.

Chaudhuri R, Carrillo O, Laughton CA, Orozco M.

J Chem Theory Comput. 2012 Jul 10;8(7):2204-14. doi: 10.1021/ct300223c. Epub 2012 Jun 26.

PMID:
26588953
23.

Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics Samplings.

Carrillo O, Laughton CA, Orozco M.

J Chem Theory Comput. 2012 Mar 13;8(3):792-9. doi: 10.1021/ct2007296. Epub 2012 Feb 16.

PMID:
26593340
24.

Synthetic lethal targeting of DNA double-strand break repair deficient cells by human apurinic/apyrimidinic endonuclease inhibitors.

Sultana R, McNeill DR, Abbotts R, Mohammed MZ, Zdzienicka MZ, Qutob H, Seedhouse C, Laughton CA, Fischer PM, Patel PM, Wilson DM 3rd, Madhusudan S.

Int J Cancer. 2012 Nov 15;131(10):2433-44. doi: 10.1002/ijc.27512. Epub 2012 Mar 28.

25.

The effects of a telomere destabilizing agent on cancer cell-cycle dynamics--integrated modelling and experiments.

Hirt BV, Wattis JA, Preston SP, Laughton CA.

J Theor Biol. 2012 Feb 21;295:9-22. doi: 10.1016/j.jtbi.2011.10.038. Epub 2011 Nov 18.

26.

An integrative biological approach to the analysis of tissue culture data: application to the antitumour agent RHPS4.

Johnson LA, Byrne HM, Willis AE, Laughton CA.

Integr Biol (Camb). 2011 Aug;3(8):843-9. doi: 10.1039/c1ib00025j. Epub 2011 Jul 19.

PMID:
21773618
27.

Certain imidazotetrazines escape O6-methylguanine-DNA methyltransferase and mismatch repair.

Zhang J, Stevens MF, Hummersone M, Madhusudan S, Laughton CA, Bradshaw TD.

Oncology. 2011;80(3-4):195-207. doi: 10.1159/000327837. Epub 2011 Jul 1.

28.

Development and evaluation of human AP endonuclease inhibitors in melanoma and glioma cell lines.

Mohammed MZ, Vyjayanti VN, Laughton CA, Dekker LV, Fischer PM, Wilson DM 3rd, Abbotts R, Shah S, Patel PM, Hickson ID, Madhusudan S.

Br J Cancer. 2011 Feb 15;104(4):653-63. doi: 10.1038/sj.bjc.6606058. Epub 2011 Jan 25.

29.

Atomistic simulations reveal bubbles, kinks and wrinkles in supercoiled DNA.

Mitchell JS, Laughton CA, Harris SA.

Nucleic Acids Res. 2011 May;39(9):3928-38. doi: 10.1093/nar/gkq1312. Epub 2011 Jan 18.

30.

Structure of Mycobacterium tuberculosis thioredoxin in complex with quinol inhibitor PMX464.

Hall G, Bradshaw TD, Laughton CA, Stevens MF, Emsley J.

Protein Sci. 2011 Jan;20(1):210-5. doi: 10.1002/pro.533.

32.

Nonlinear breathing modes at a defect site in DNA.

Duduială CI, Wattis JA, Dryden IL, Laughton CA.

Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Dec;80(6 Pt 1):061906. Epub 2009 Dec 10.

PMID:
20365189
33.

Acquired resistance to temozolomide in glioma cell lines: molecular mechanisms and potential translational applications.

Zhang J, Stevens MF, Laughton CA, Madhusudan S, Bradshaw TD.

Oncology. 2010;78(2):103-14. doi: 10.1159/000306139. Epub 2010 Mar 31.

PMID:
20357518
34.

Evaluation of molecular modelling methods to predict the sequence-selectivity of DNA minor groove binding ligands.

Wang H, Laughton CA.

Phys Chem Chem Phys. 2009 Dec 7;11(45):10722-8. doi: 10.1039/b911702d. Epub 2009 Oct 14.

PMID:
20145816
35.

Nucleic acid simulations themed issue.

Laughton CA, Orozco M.

Phys Chem Chem Phys. 2009 Dec 7;11(45):10541-2. doi: 10.1039/b921472k. Epub 2009 Nov 2. No abstract available.

PMID:
20145799
36.

Molecular modelling methods to quantitate drug-DNA interactions.

Wang H, Laughton CA.

Methods Mol Biol. 2010;613:119-31. doi: 10.1007/978-1-60327-418-0_8.

PMID:
19997881
37.

The levels of telomere-binding proteins in human tumours and therapeutic implications.

Cookson JC, Laughton CA.

Eur J Cancer. 2009 Mar;45(4):536-50. doi: 10.1016/j.ejca.2008.11.014. Epub 2008 Dec 27. Review.

PMID:
19114299
38.

COCO: a simple tool to enrich the representation of conformational variability in NMR structures.

Laughton CA, Orozco M, Vranken W.

Proteins. 2009 Apr;75(1):206-16. doi: 10.1002/prot.22235.

PMID:
18831040
39.

Destabilization of DNA duplexes by oxidative damage at guanine: implications for lesion recognition and repair.

Jiranusornkul S, Laughton CA.

J R Soc Interface. 2008 Dec 6;5 Suppl 3:S191-8. doi: 10.1098/rsif.2008.0304.focus.

40.

Supercoiling and denaturation of DNA loops.

Liverpool TB, Harris SA, Laughton CA.

Phys Rev Lett. 2008 Jun 13;100(23):238103. Epub 2008 Jun 13.

PMID:
18643548
41.

Active site pressurization: a new tool for structure-guided drug design and other studies of protein flexibility.

Withers IM, Mazanetz MP, Wang H, Fischer PM, Laughton CA.

J Chem Inf Model. 2008 Jul;48(7):1448-54. doi: 10.1021/ci7004725. Epub 2008 Jun 14.

PMID:
18553961
42.

Antitumor polycyclic acridines. 20. Search for DNA quadruplex binding selectivity in a series of 8,13-dimethylquino[4,3,2-kl]acridinium salts: telomere-targeted agents.

Cheng MK, Modi C, Cookson JC, Hutchinson I, Heald RA, McCarroll AJ, Missailidis S, Tanious F, Wilson WD, Mergny JL, Laughton CA, Stevens MF.

J Med Chem. 2008 Feb 28;51(4):963-75. doi: 10.1021/jm070587t. Epub 2008 Feb 2.

PMID:
18247546
43.

Exploiting glycogen synthase kinase 3beta flexibility in molecular recognition.

Mazanetz MP, Withers IM, Laughton CA, Fischer PM.

Biochem Soc Trans. 2008 Feb;36(Pt 1):55-8. doi: 10.1042/BST0360055.

PMID:
18208385
44.

Mapping the phase diagram of the writhe of DNA nanocircles using atomistic molecular dynamics simulations.

Harris SA, Laughton CA, Liverpool TB.

Nucleic Acids Res. 2008 Jan;36(1):21-9. Epub 2007 Nov 5.

45.

A potential molecular switch in an alpha-helical coiled coil.

Laughton CA, Luisi BF, Pratap JV, Calladine CR.

Proteins. 2008 Jan 1;70(1):25-30. Erratum in: Proteins. 2009 Apr;75(1):272.

PMID:
17654543
46.

Modelling the restoration of wild-type dynamic behaviour in DeltaF508-CFTR NBD1 by 8-cyclopentyl-1,3-dipropylxanthine.

Warner DJ, Vadolia MM, Laughton CA, Kerr ID, Doughty SW.

J Mol Graph Model. 2007 Oct;26(3):691-9. Epub 2007 Apr 24.

PMID:
17531517
47.

Molecular modelling methods for prediction of sequence-selectivity in DNA recognition.

Wang H, Laughton CA.

Methods. 2007 Jun;42(2):196-203. Review.

PMID:
17472901
48.

Theoretical study of large conformational transitions in DNA: the B<-->A conformational change in water and ethanol/water.

Noy A, Pérez A, Laughton CA, Orozco M.

Nucleic Acids Res. 2007;35(10):3330-8. Epub 2007 Apr 25.

49.

Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformers.

Pérez A, Marchán I, Svozil D, Sponer J, Cheatham TE 3rd, Laughton CA, Orozco M.

Biophys J. 2007 Jun 1;92(11):3817-29. Epub 2007 Mar 9.

50.

A simple physical description of DNA dynamics: quasi-harmonic analysis as a route to the configurational entropy.

Harris SA, Laughton CA.

J Phys Condens Matter. 2007 Feb 21;19(7):076103. doi: 10.1088/0953-8984/19/7/076103. Epub 2007 Jan 23.

PMID:
22251585

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