OPIG: Publications

Publications

A full list of the group's publications can be found below. Click on the relevant years to see the corresponding papers. You can also download this information as a bibtex file here.

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2017

Marks, C. & Deane, C.M. (2017) Antibody H3 Structure Prediction Comput. Struct. Biotechnol. J., 15:222-231

Pearce, N.M., Bradley, A.R., Krojer, T., Marsden, B.D., Deane, C.M. & von Delft, F. (2017) Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites Struct. Dyn., 4(3):032104

Deane, C.M. & Vásquez, M. (2017) Developability of Biotherapeutics: Computational Approaches . Edited by Sandeep Kumar and Satish K. Singh MAbs, 9(1):12-14

Marks, C., Nowak, J., Klostermann, S., Georges, G., Dunbar, J., Shi, J., Kelm, S. & Deane, C.M. (2017) Sphinx: merging knowledge-based and ab initio approaches to improve protein loop prediction Bioinformatics, pages btw823

2016

Zhang, H., Lim, H.S., Knapp, B., Deane, C.M., Aleksic, M., Dushek, O. & van der Merwe, P.A. (2016) The contribution of major histocompatibility complex contacts to the affinity and kinetics of T cell receptor binding Sci. Rep., 6:35326

de Oliveira, S.H.P., Shi, J. & Deane, C.M. (2016) Comparing co-evolution methods and their application to template-free protein structure prediction. Bioinformatics, pages btw618

Krawczyk, K., Sim, A.Y.L., Knapp, B., Deane, C.M. & Minary, P. (2016) Tertiary Element Interaction in HIV-1 TAR J. Chem. Inf. Model., 56(9):1746-1754

Deane, C.M., Marsden, B.D., Wall, I.D., Green, D.V.S. & Bradley, A.R. (2016) WONKA and OOMMPPAA – analysis of protein-ligand interaction data to direct Structure Based Drug Design Acta Crystallogr. Sect. D

Demharter, S., Knapp, B., Deane, C.M. & Minary, P. (2016) Modeling Functional Motions of Biological Systems by Customized Natural Moves Biophys. J., 111(4):710-721

Leem, J., Dunbar, J., Georges, G., Shi, J. & Deane, C.M. (2016) ABodyBuilder: automated antibody structure prediction with data–driven accuracy estimation MAbs, 8(7):1259-1268

Ali, W., Wegner, A.E., Gaunt, R.E., Deane, C.M. & Reinert, G. (2016) Comparison of large networks with sub-sampling strategies Sci. Rep., 6:28955

Law, E.C., Wilman, H.R., Kelm, S., Shi, J. & Deane, C.M. (2016) Examining the Conservation of Kinks in Alpha Helices PLoS One, 11(6):e0157553

Dunbar, J., Krawczyk, K., Leem, J., Marks, C., Nowak, J., Regep, C., Georges, G., Kelm, S., Popovic, B. & Deane, C.M. (2016) SAbPred: a structure-based antibody prediction server. Nucleic Acids Res., 44(W1):W474-W478

Nowak, J., Baker, T., Georges, G., Kelm, S., Klostermann, S., Shi, J., Sridharan, S. & Deane, C.M. (2016) Length-independent structural similarities enrich the antibody CDR canonical class model. MAbs, 8(4):751-60

2015

Knapp, B. & Deane, C.M. (2015) T-cell Receptor Binding Effects the Dynamics of the Peptide/MHC-I Complex. J. Chem. Inf. Model.

Dunbar, J. & Deane, C.M. (2015) ANARCI: Antigen receptor numbering and receptor classification Bioinformatics, pages btv552

Knapp, B., Demharter, S., Esmaielbeiki, R. & Deane, C.M. (2015) Current status and future challenges in T-cell receptor/peptide/MHC molecular dynamics simulations Brief. Bioinform.

Esmaielbeiki, R., Krawczyk, K., Knapp, B., Nebel, J.C. & Deane, C.M. (2015) Progress and challenges in predicting protein interfaces Brief. Bioinform.

Knapp, B., Bardenet, R., Bernabeu, M.O., Bordas, R., Bruna, M., Calderhead, B., Cooper, J., Fletcher, A.G., Groen, D., Kuijper, B., Lewis, J., McInerny, G., Minssen, T., Osborne, J., Paulitschke, V., Pitt-Francis, J., Todoric, J., Yates, C.A., Gavaghan, D. & Deane, C.M. (2015) Ten Simple Rules for a Successful Cross-Disciplinary Collaboration. PLoS Comput. Biol., 11(4):e1004214

de Oliveira, S.H.P., Shi, J. & Deane, C.M. (2015) Building a better fragment library for de novo protein structure prediction. PLoS One, 10(4):e0123998

Bradley, A.R., Wall, I.D., von Delft, F., Green, D.V.S., Deane, C.M. & Marsden, B.D. (2015) WONKA: objective novel complex analysis for ensembles of protein-ligand structures. J. Comput. Aided. Mol. Des.

Knapp, B., Demharter, S., Deane, C.M. & Minary, P. (2015) Exploring peptide/MHC detachment processes using Hierarchical Natural Move Monte Carlo Bioinformatics, pages btv502

Edwards, H. & Deane, C.M. (2015) Structural Bridges through Fold Space. PLoS Comput. Biol., 11(9):e1004466

Alexander, L.T., Möbitz, H., Drueckes, P., Savitsky, P., Fedorov, O., Elkins, J.M., Deane, C.M., Cowan-Jacob, S.W. & Knapp, S. (2015) Type II Inhibitors Targeting CDK2. ACS Chem. Biol., 10(9):2116-25

Palumbo, V., Pellacani, C., Heesom, K.J., Rogala, K.B., Deane, C.M., Mottier-Pavie, V., Gatti, M., Bonaccorsi, S. & Wakefield, J.G. (2015) Misato Controls Mitotic Microtubule Generation by Stabilizing the Tubulin Chaperone Protein-1 Complex. Curr. Biol.

Rogala, K.B., Dynes, N.J., Hatzopoulos, G.N., Yan, J., Pong, S.K., Robinson, C.V., Deane, C.M., Gönczy, P. & Vakonakis, I. (2015) The Caenorhabditis elegans protein SAS-5 forms large oligomeric assemblies critical for centriole formation Elife, 4:e07410

Bujotzek, A., Dunbar, J., Lipsmeier, F., Schäfer, W., Antes, I., Deane, C.M. & Georges, G. (2015) Prediction of VH-VL domain orientation for antibody variable domain modeling. Proteins, 83(4):681-95

Gerstel, M., Deane, C.M. & Garman, E.F. (2015) Identifying and quantifying radiation damage at the atomic level J. Synchrotron Radiat., 22(2):201-212

2014

Osborne, J.M., Bernabeu, M.O., Bruna, M., Calderhead, B., Cooper, J., Dalchau, N., Dunn, S.J., Fletcher, A.G., Freeman, R., Groen, D., Knapp, B., McInerny, G.J., Mirams, G.R., Pitt-Francis, J., Sengupta, B., Wright, D.W., Yates, C.A., Gavaghan, D.J., Emmott, S. & Deane, C.M. (2014) Ten Simple Rules for Effective Computational Research PLoS Comput. Biol., 10(3):e1003506

Ali, W., Rito, T., Reinert, G., Sun, F. & Deane, C.M. (2014) Alignment-free protein interaction network comparison Bioinformatics, 30(17):i430-i437

Wilman, H.R., Ebejer, J.P., Shi, J., Deane, C.M. & Knapp, B. (2014) Crowdsourcing Yields a New Standard for Kinks in Protein Helices. J. Chem. Inf. Model., 54(9):2585-2593

Bradley, A.R., Wall, I.D., Green, D.V.S., Deane, C.M. & Marsden, B.D. (2014) OOMMPPAA: A Tool To Aid Directed Synthesis by the Combined Analysis of Activity and Structural Data J. Chem. Inf. Model., 54(10):2636-2646

Dien, H., Deane, C.M. & Knapp, B. (2014) Gro2mat: A package to efficiently read gromacs output in MATLAB J. Comput. Chem., 35(20):1528-1531

Dunbar, J., Knapp, B., Fuchs, A., Shi, J. & Deane, C.M. (2014) Examining Variable Domain Orientations in Antigen Receptors Gives Insight into TCR-Like Antibody Design PLoS Comput Biol, 10:e1003852

Dunbar, J., Krawczyk, K., Leem, J., Baker, T., Fuchs, A., Georges, G., Shi, J. & Deane, C.M. (2014) SAbDab: the structural antibody database Nucleic Acids Res., 42(Database issue):D1140--D1146

Kelm, S., Vangone, A., Choi, Y., Ebejer, J.P., Shi, J. & Deane, C.M. (2014) Fragment-based modeling of membrane protein loops: successes, failures, and prospects for the future Proteins, 82(2):175-186

Knapp, B., Dunbar, J. & Deane, C.M. (2014) Large Scale Characterization of the LC13 TCR and HLA-B8 Structural Landscape in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study PLoS Comput Biol, 10(8):e1003748

Krawczyk, K., Liu, X., Baker, T., Shi, J. & Deane, C.M. (2014) Improving B-cell epitope prediction and its application to global antibody-antigen docking Bioinformatics, 30(16):2288-2294

Wilman, H.R., Shi, J. & Deane, C.M. (2014) Helix kinks are equally prevalent in soluble and membrane proteins. Proteins, 82(9):1960-70

2013

Choi, Y., Agarwal, S. & Deane, C.M. (2013) How long is a piece of loop? PeerJ, 1

Ebejer, J.P., Fulle, S., Morris, G.M. & Finn, P.W. (2013) The emerging role of cloud computing in molecular modelling J. Mol. Graph. Model., 44:177-187

Luo, Q., Hamer, R., Reinert, G. & Deane, C.M. (2013) Local Network Patterns in Protein-Protein Interfaces PLoS One, 8(3):e57031

Zheng, S., Moehlenbrink, J., Lu, Y.C., Zalmas, L.P., Sagum, C.A., Carr, S., McGouran, J.F., Alexander, L.T., Fedorov, O., Munro, S., Kessler, B., Bedford, M.T., Yu, Q. & La Thangue, N.B. (2013) Arginine methylation-dependent reader-writer interplay governs growth control by E2F-1 Mol. Cell, 52(1):37-51

Hill, J.R. & Deane, C.M. (2013) MP-T: improving membrane protein alignment for structure prediction Bioinformatics, 29(1):54-61

Dunbar, J., Fuchs, A., Shi, J. & Deane, C.M. (2013) ABangle: characterising the VH–VL orientation in antibodies Protein Eng. Des. Sel., 26(10):611-620

Ebejer, J.P., Hill, J.R., Kelm, S., Shi, J. & Deane, C.M. (2013) Memoir: template-based structure prediction for membrane proteins Nucleic Acids Res., 41(Web Server issue):W379--W383

Edwards, H., Abeln, S. & Deane, C.M. (2013) Exploring Fold Space Preferences of New-born and Ancient Protein Superfamilies PLoS Comput Biol, 9(11):e1003325

Harrington, L., Cheley, S., Alexander, L.T., Knapp, S. & Bayley, H. (2013) Stochastic detection of Pim protein kinases reveals electrostatically enhanced association of a peptide substrate Proc. Natl. Acad. Sci., 110(47):E4417--E4426

Hischenhuber, B., Havlicek, H., Todoric, J., Höllrigl-Binder, S., Schreiner, W. & Knapp, B. (2013) Differential Geometric Analysis of Alterations in MH \alpha-Helices J. Comput. Chem., 34(21):1862-1879

Kelm, S., Choi, Y. & Deane, C.M.; Kasabov, N. (eds). (2013) Protein Modelling and Structural Prediction In Springer Handb. Bio-/Neuro-informatics

Knapp, B., Dorffner, G. & Schreiner, W. (2013) Early Relaxation Dynamics in the LC 13 T Cell Receptor in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study PLoS One, 8(6):e64464

Krawczyk, K., Baker, T., Shi, J. & Deane, C.M. (2013) Antibody i-Patch prediction of the antibody binding site improves rigid local antibody–antigen docking Protein Eng. Des. Sel., 26(10):621-629

Lori, C., Lantella, A., Pasquo, A., Alexander, L.T., Knapp, S., Chiaraluce, R. & Consalvi, V. (2013) Effect of Single Amino Acid Substitution Observed in Cancer on Pim-1 Kinase Thermodynamic Stability and Structure PLoS One, 8(6):e64824

2012

Ebejer, J.P., Morris, G.M. & Deane, C.M. (2012) Freely Available Conformer Generation Methods: How Good Are They? J. Chem. Inf. Model., 52(5):1146-1158

Gomes, M., Hamer, R., Reinert, G. & Deane, C.M. (2012) Mutual information and variants for protein domain-domain contact prediction BMC Res. Notes, 5(1):472

Kashir, J., Konstantinidis, M., Jones, C., Lemmon, B., Chang Lee, H., Hamer, R., Heindryckx, B., Deane, C.M., De Sutter, P., Fissore, R.A., Parrington, J., Wells, D. & Coward, K. (2012) A maternally inherited autosomal point mutation in human phospholipase C zeta (PLC\zeta) leads to male infertility Hum. Reprod., 27(1):222-231

Lewis, A.C.F., Jones, N.S., Porter, M.A. & Deane, C.M. (2012) What Evidence Is There for the Homology of Protein-Protein Interactions? PLoS Comput Biol, 8(9):e1002645

Mann, M., Saunders, R., Smith, C., Backofen, R. & Deane, C.M. (2012) Producing High-Accuracy Lattice Models from Protein Atomic Coordinates Including Side Chains Adv. Bioinformatics, 2012:e148045

Pawelczyk, S., Scott, K.A., Hamer, R., Blades, G., Deane, C.M. & Wadhams, G.H. (2012) Predicting Inter-Species Cross-Talk in Two-Component Signalling Systems PLoS One, 7(5):e37737

Rito, T., Deane, C.M. & Reinert, G. (2012) The importance of age and high degree, in protein-protein interaction networks J. Comput. Biol. A J. Comput. Mol. Cell Biol., 19(6):785-795

Withers-Martinez, C., Suarez, C., Fulle, S., Kher, S., Penzo, M., Ebejer, J.P., Koussis, K., Hackett, F., Jirgensons, A., Finn, P. & Blackman, M.J. (2012) Plasmodium subtilisin-like protease 1 (SUB1): Insights into the active-site structure, specificity and function of a pan-malaria drug target Int. J. Parasitol., 42(6):597-612

2011

Ali, W., M., D.C. & Reinert, G.; Stumpf, M., Balding, D.J. & Girolami, M. (eds). (2011) Protein interaction networks and their statistical analysis In Handb. Statistical Systems Biology

Choi, Y. & Deane, C.M. (2011) Predicting antibody complementarity determining region structures without classification Mol. Biosyst., 7(12):3327-3334

Deane, C.M. & Saunders, R. (2011) The imprint of codons on protein structure Biotechnol. J., 6(6):641-649

Saunders, R., Mann, M. & Deane, C.M. (2011) Signatures of co-translational folding Biotechnol. J., 6(6):742-751

Hill, J.R., Kelm, S., Shi, J. & Deane, C.M. (2011) Environment specific substitution tables improve membrane protein alignment. Bioinformatics, 27(13):i15-23

2010

Agarwal, S., Deane, C.M., Porter, M.A. & Jones, N.S. (2010) Revisiting date and party hubs: novel approaches to role assignment in protein interaction networks PLoS Comput. Biol., 6(6):e1000817

Ali, W. & Deane, C.M. (2010) Evolutionary analysis reveals low coverage as the major challenge for protein interaction network alignment Mol. Biosyst., 6(11):2296-2304

Ellis, J.J., Huard, F.P.E., Deane, C.M., Srivastava, S. & Wood, G.R. (2010) Directionality in protein fold prediction. BMC Bioinformatics, 11(1):172

Kelm, S., Shi, J. & Deane, C.M. (2010) MEDELLER: homology-based coordinate generation for membrane proteins Bioinformatics, 26(22):2833-2840

Saunders, R. & Deane, C.M. (2010) Protein structure prediction begins well but ends badly Proteins, 78(5):1282-1290

Choi, Y. & Deane, C.M. (2010) FREAD revisited: Accurate loop structure prediction using a database search algorithm Proteins, 78(6):1431-1440

Hamer, R., Chen, P.Y., Armitage, J.P., Reinert, G. & Deane, C.M. (2010) Deciphering chemotaxis pathways using cross species comparisons BMC Syst. Biol., 4:3

Hamer, R., Luo, Q., Armitage, J.P., Reinert, G. & Deane, C.M. (2010) i-Patch: interprotein contact prediction using local network information Proteins, 78(13):2781-2797

Lance, B.K., Deane, C.M. & Wood, G.R. (2010) Exploring the potential of template-based modelling Bioinformatics, 26(15):1849-1856

Lewis, A.C.F., Jones, N.S., Porter, M.A. & Deane, C.M. (2010) The function of communities in protein interaction networks at multiple scales BMC Syst. Biol., 4(1):100

Lewis, A.C.F., Saeed, R. & Deane, C.M. (2010) Predicting protein-protein interactions in the context of protein evolution Mol. Biosyst., 6(1):55-64

Rito, T., Wang, Z., Deane, C.M. & Reinert, G. (2010) How threshold behaviour affects the use of subgraphs for network comparison Bioinformatics, 26(18):i611--i617

Saunders, R. & Deane, C.M. (2010) Synonymous codon usage influences the local protein structure observed Nucleic Acids Res., 38(19):6719-6728

2009

Kelm, S., Shi, J. & Deane, C.M. (2009) iMembrane: homology-based membrane-insertion of proteins. Bioinformatics, 25(8):1086-8

Ali, W. & Deane, C.M. (2009) Functionally guided alignment of protein interaction networks for module detection Bioinformatics, 25(23):3166-3173

Heytens, E., Parrington, J., Coward, K., Young, C., Lambrecht, S., Yoon, S.Y., Fissore, R.A., Hamer, R., Deane, C.M., Ruas, M., Grasa, P., Soleimani, R., Cuvelier, C.A., Gerris, J., Dhont, M., Deforce, D., Leybaert, L. & De Sutter, P. (2009) Reduced amounts and abnormal forms of phospholipase C zeta (PLCzeta) in spermatozoa from infertile men Hum. Reprod., 24(10):2417-2428

Patel, P.C., Fisher, K.H., Yang, E.C.C., Deane, C.M. & Harrison, R.E. (2009) Proteomic Analysis of Microtubule-associated Proteins during Macrophage Activation Mol. Cell. Proteomics, 8(11):2500-2514

2008

Chen, P.Y., Deane, C.M. & Reinert, G. (2008) Predicting and validating protein interactions using network structure PLoS Comput. Biol., 4(7):e1000118

Fisher, K.H., Deane, C.M. & Wakefield, J.G. (2008) The functional domain grouping of microtubule associated proteins Commun Integr Biol, 1(1):47-50

Hughes, J.R., Meireles, A.M., Fisher, K.H., Garcia, A., Antrobus, P.R., Wainman, A., Zitzmann, N., Deane, C., Ohkura, H. & Wakefield, J.G. (2008) A Microtubule Interactome: Complexes with Roles in Cell Cycle and Mitosis PLoS Biol., 6(4)

Mann, M., Maticzka, D., Saunders, R. & Backofen, R. (2008) Classifying proteinlike sequences in arbitrary lattice protein models using LatPack HFSP J., 2(6):396-404

Saeed, R. & Deane, C. (2008) An assessment of the uses of homologous interactions Bioinformatics, 24(5):689-695

Valeyev, N.V., Downing, A.K., Sondek, J. & Deane, C. (2008) Electrostatic and functional analysis of the seven-bladed WD beta-propellers Evol. Bioinform. Online, 4:203-216

2007

Abeln, S. & Deane, C. (2007) Linking evolution of protein structures through fragments BMC Syst. Biol., 1(Suppl 1):S12

Abeln, S., Teubner, C. & Deane, C.M. (2007) Using Phylogeny to Improve Genome-Wide Distant Homology Recognition PLoS Comput. Biol., 3(1)

Chen, P.Y., Deane, C.M. & Reinert, G. (2007) A statistical approach using network structure in the prediction of protein characteristics Bioinformatics, 23(17):2314-2321

Deane, C.M., Dong, M., Huard, F.P.E., Lance, B.K. & Wood, G.R. (2007) Cotranslational protein folding--fact or fiction? Bioinformatics, 23(13):i142-8

O'Leary, J.M., Hamilton, J.M., Deane, C.M., Valeyev, N.V., Sandell, L.J. & Downing, A.K. (2004) Solution structure and dynamics of a prototypical chordin-like cysteine-rich repeat (von Willebrand Factor type C module) from collagen IIA J. Biol. Chem., 279(51):53857-53866

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