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Items: 1 to 20 of 21


A toolbox for discrete modelling of cell signalling dynamics.

Paterson YZ, Shorthouse D, Pleijzier MW, Piterman N, Bendtsen C, Hall BA, Fisher J.

Integr Biol (Camb). 2018 Jun 18;10(6):370-382. doi: 10.1039/c8ib00026c.


Drug target optimization in chronic myeloid leukemia using innovative computational platform.

Chuang R, Hall BA, Benque D, Cook B, Ishtiaq S, Piterman N, Taylor A, Vardi M, Koschmieder S, Gottgens B, Fisher J.

Sci Rep. 2015 Feb 3;5:8190. doi: 10.1038/srep08190.


Logic programming to predict cell fate patterns and retrodict genotypes in organogenesis.

Hall BA, Jackson E, Hajnal A, Fisher J.

J R Soc Interface. 2014 Sep 6;11(98):20140245. doi: 10.1098/rsif.2014.0245.


Sidekick for Membrane Simulations: Automated Ensemble Molecular Dynamics Simulations of Transmembrane Helices.

Hall BA, Halim KB, Buyan A, Emmanouil B, Sansom MS.

J Chem Theory Comput. 2014 May 13;10(5):2165-75. doi: 10.1021/ct500003g.


Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors.

Wright DW, Hall BA, Kenway OA, Jha S, Coveney PV.

J Chem Theory Comput. 2014 Mar 11;10(3):1228-1241. Epub 2014 Jan 27.


Primary and secondary dimer interfaces of the fibroblast growth factor receptor 3 transmembrane domain: characterization via multiscale molecular dynamics simulations.

Reddy T, Manrique S, Buyan A, Hall BA, Chetwynd A, Sansom MS.

Biochemistry. 2014 Jan 21;53(2):323-32. doi: 10.1021/bi401576k. Epub 2014 Jan 8.


Role of the C-terminal domain in the structure and function of tetrameric sodium channels.

Bagnéris C, Decaen PG, Hall BA, Naylor CE, Clapham DE, Kay CW, Wallace BA.

Nat Commun. 2013;4:2465. doi: 10.1038/ncomms3465.


Multi-scale simulation of the simian immunodeficiency virus fusion peptide.

Crowet JM, Parton DL, Hall BA, Steinhauer S, Brasseur R, Lins L, Sansom MS.

J Phys Chem B. 2012 Nov 26;116(46):13713-21. doi: 10.1021/jp3027385. Epub 2012 Nov 9.


Accommodation of a central arginine in a transmembrane peptide by changing the placement of anchor residues.

Vostrikov VV, Hall BA, Sansom MS, Koeppe RE 2nd.

J Phys Chem B. 2012 Nov 1;116(43):12980-90. doi: 10.1021/jp308182b. Epub 2012 Oct 17.


Mechanism of bacterial signal transduction revealed by molecular dynamics of Tsr dimers and trimers of dimers in lipid vesicles.

Hall BA, Armitage JP, Sansom MS.

PLoS Comput Biol. 2012;8(9):e1002685. doi: 10.1371/journal.pcbi.1002685. Epub 2012 Sep 20.


Coarse-grain simulations reveal movement of the synaptobrevin C-terminus in response to piconewton forces.

Lindau M, Hall BA, Chetwynd A, Beckstein O, Sansom MS.

Biophys J. 2012 Sep 5;103(5):959-69.


Transmembrane helix dynamics of bacterial chemoreceptors supports a piston model of signalling.

Hall BA, Armitage JP, Sansom MS.

PLoS Comput Biol. 2011 Oct;7(10):e1002204. doi: 10.1371/journal.pcbi.1002204. Epub 2011 Oct 20.


A helix heterodimer in a lipid bilayer: prediction of the structure of an integrin transmembrane domain via multiscale simulations.

Kalli AC, Hall BA, Campbell ID, Sansom MS.

Structure. 2011 Oct 12;19(10):1477-84. doi: 10.1016/j.str.2011.07.014.


Exploring peptide-membrane interactions with coarse-grained MD simulations.

Hall BA, Chetwynd AP, Sansom MS.

Biophys J. 2011 Apr 20;100(8):1940-8. doi: 10.1016/j.bpj.2011.02.041.


Bookshelf: a simple curation system for the storage of biomolecular simulation data.

Vohra S, Hall BA, Holdbrook DA, Khalid S, Biggin PC.

Database (Oxford). 2010 Dec 17;2010:baq033. doi: 10.1093/database/baq033. Print 2010.


The energetics of transmembrane helix insertion into a lipid bilayer.

Chetwynd A, Wee CL, Hall BA, Sansom MS.

Biophys J. 2010 Oct 20;99(8):2534-40. doi: 10.1016/j.bpj.2010.08.002.


Changes in transmembrane helix alignment by arginine residues revealed by solid-state NMR experiments and coarse-grained MD simulations.

Vostrikov VV, Hall BA, Greathouse DV, Koeppe RE 2nd, Sansom MS.

J Am Chem Soc. 2010 Apr 28;132(16):5803-11. doi: 10.1021/ja100598e.


Coarse-Grained MD Simulations and Protein-Protein Interactions: The Cohesin-Dockerin System.

Hall BA, Sansom MS.

J Chem Theory Comput. 2009 Sep 8;5(9):2465-71. doi: 10.1021/ct900140w.


Characterization of protein conformational states by normal-mode frequencies.

Hall BA, Kaye SL, Pang A, Perera R, Biggin PC.

J Am Chem Soc. 2007 Sep 19;129(37):11394-401. Epub 2007 Aug 23.


Simulations of a protein translocation pore: SecY.

Haider S, Hall BA, Sansom MS.

Biochemistry. 2006 Oct 31;45(43):13018-24.


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