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BAlaS: fast, interactive and accessible computational alanine-scanning using BudeAlaScan.

Wood CW, Ibarra AA, Bartlett GJ, Wilson AJ, Woolfson DN, Sessions RB.

Bioinformatics. 2020 Jan 13. pii: btaa026. doi: 10.1093/bioinformatics/btaa026. [Epub ahead of print]


A General Mechanism for Signal Propagation in the Nicotinic Acetylcholine Receptor Family.

Oliveira ASF, Edsall CJ, Woods CJ, Bates P, Nunez GV, Wonnacott S, Bermudez I, Ciccotti G, Gallagher T, Sessions RB, Mulholland AJ.

J Am Chem Soc. 2019 Dec 26;141(51):19953-19958. doi: 10.1021/jacs.9b09055. Epub 2019 Dec 16.


A tetrapeptide class of biased analgesics from an Australian fungus targets the µ-opioid receptor.

Dekan Z, Sianati S, Yousuf A, Sutcliffe KJ, Gillis A, Mallet C, Singh P, Jin AH, Wang AM, Mohammadi SA, Stewart M, Ratnayake R, Fontaine F, Lacey E, Piggott AM, Du YP, Canals M, Sessions RB, Kelly E, Capon RJ, Alewood PF, Christie MJ.

Proc Natl Acad Sci U S A. 2019 Oct 29;116(44):22353-22358. doi: 10.1073/pnas.1908662116. Epub 2019 Oct 14.


Cryo-EM of multiple cage architectures reveals a universal mode of clathrin self-assembly.

Morris KL, Jones JR, Halebian M, Wu S, Baker M, Armache JP, Avila Ibarra A, Sessions RB, Cameron AD, Cheng Y, Smith CJ.

Nat Struct Mol Biol. 2019 Oct;26(10):890-898. doi: 10.1038/s41594-019-0292-0. Epub 2019 Oct 3.


A Rare Mutation in SMAD9 Associated With High Bone Mass Identifies the SMAD-Dependent BMP Signaling Pathway as a Potential Anabolic Target for Osteoporosis.

Gregson CL, Bergen DJM, Leo P, Sessions RB, Wheeler L, Hartley A, Youlten S, Croucher PI, McInerney-Leo AM, Fraser W, Tang JC, Anderson L, Marshall M, Sergot L, Paternoster L, Davey Smith G; AOGC Consortium, Brown MA, Hammond C, Kemp JP, Tobias JH, Duncan EL.

J Bone Miner Res. 2020 Jan;35(1):92-105. doi: 10.1002/jbmr.3875. Epub 2019 Nov 14.


Predicting and Experimentally Validating Hot-Spot Residues at Protein-Protein Interfaces.

Ibarra AA, Bartlett GJ, Hegedüs Z, Dutt S, Hobor F, Horner KA, Hetherington K, Spence K, Nelson A, Edwards TA, Woolfson DN, Sessions RB, Wilson AJ.

ACS Chem Biol. 2019 Oct 18;14(10):2252-2263. doi: 10.1021/acschembio.9b00560. Epub 2019 Sep 27.


Identification of the Initial Steps in Signal Transduction in the α4β2 Nicotinic Receptor: Insights from Equilibrium and Nonequilibrium Simulations.

Oliveira ASF, Shoemark DK, Campello HR, Wonnacott S, Gallagher T, Sessions RB, Mulholland AJ.

Structure. 2019 Jul 2;27(7):1171-1183.e3. doi: 10.1016/j.str.2019.04.008. Epub 2019 May 23.


The Aminotriazole Antagonist Cmpd-1 Stabilises a Distinct Inactive State of the Adenosine 2A Receptor.

Landin EJB, Lovera S, de Fabritiis G, Kelm S, Mercier J, McMillan D, Sessions RB, Taylor RJ, Sands ZA, Joedicke L, Crump MP.

Angew Chem Int Ed Engl. 2019 Jul 8;58(28):9399-9403. doi: 10.1002/anie.201902852. Epub 2019 Jun 5.


Antiproliferative and Antimigratory Effects of a Novel YAP-TEAD Interaction Inhibitor Identified Using in Silico Molecular Docking.

Smith SA, Sessions RB, Shoemark DK, Williams C, Ebrahimighaei R, McNeill MC, Crump MP, McKay TR, Harris G, Newby AC, Bond M.

J Med Chem. 2019 Feb 14;62(3):1291-1305. doi: 10.1021/acs.jmedchem.8b01402. Epub 2019 Jan 31.


The dynamical interplay between a megadalton peptide nanocage and solutes probed by microsecond atomistic MD; implications for design.

Shoemark DK, Avila Ibarra A, Ross JF, Beesley JL, Bray HEV, Mosayebi M, Linden N, Liverpool TB, McIntosh-Smith SN, Woolfson DN, Sessions RB.

Phys Chem Chem Phys. 2018 Dec 19;21(1):137-147. doi: 10.1039/c8cp06282j.


The de novo design of a biocompatible and functional integral membrane protein using minimal sequence complexity.

Lalaurie CJ, Dufour V, Meletiou A, Ratcliffe S, Harland A, Wilson O, Vamasiri C, Shoemark DK, Williams C, Arthur CJ, Sessions RB, Crump MP, Anderson JLR, Curnow P.

Sci Rep. 2018 Oct 1;8(1):14564. doi: 10.1038/s41598-018-31964-8.


Insight into the molecular mechanism behind PEG-mediated stabilization of biofluid lipases.

Pérez B, Coletta A, Pedersen JN, Petersen SV, Periole X, Pedersen JS, Sessions RB, Guo Z, Perriman A, Schiøtt B.

Sci Rep. 2018 Aug 16;8(1):12293. doi: 10.1038/s41598-018-29871-z.


Novel Anti-Inflammatory Peptides Based on Chemokine-Glycosaminoglycan Interactions Reduce Leukocyte Migration and Disease Severity in a Model of Rheumatoid Arthritis.

McNaughton EF, Eustace AD, King S, Sessions RB, Kay A, Farris M, Broadbridge R, Kehoe O, Kungl AJ, Middleton J.

J Immunol. 2018 May 1;200(9):3201-3217. doi: 10.4049/jimmunol.1701187. Epub 2018 Mar 23.


Bioinformatic analysis of meningococcal Msf and Opc to inform vaccine antigen design.

Andreae CA, Sessions RB, Virji M, Hill DJ.

PLoS One. 2018 Mar 16;13(3):e0193940. doi: 10.1371/journal.pone.0193940. eCollection 2018.


Perhydrohelicenes and other diamond-lattice based hydrocarbons: the choreography of inversion.

Alder RW, Butts CP, Sessions RB.

Chem Sci. 2017 Sep 1;8(9):6389-6399. doi: 10.1039/c7sc01759f. Epub 2017 Jul 17.


Intraring allostery controls the function and assembly of a hetero-oligomeric class II chaperonin.

Shoemark DK, Sessions RB, Brancaccio A, Bigotti MG.

FASEB J. 2018 Apr;32(4):2223-2234. doi: 10.1096/fj.201701061R. Epub 2018 Jan 5.


Retriever is a multiprotein complex for retromer-independent endosomal cargo recycling.

McNally KE, Faulkner R, Steinberg F, Gallon M, Ghai R, Pim D, Langton P, Pearson N, Danson CM, Nägele H, Morris LL, Singla A, Overlee BL, Heesom KJ, Sessions R, Banks L, Collins BM, Berger I, Billadeau DD, Burstein E, Cullen PJ.

Nat Cell Biol. 2017 Oct;19(10):1214-1225. doi: 10.1038/ncb3610. Epub 2017 Sep 11.


On the Calculation of Acyl Chain Order Parameters from Lipid Simulations.

Piggot TJ, Allison JR, Sessions RB, Essex JW.

J Chem Theory Comput. 2017 Nov 14;13(11):5683-5696. doi: 10.1021/acs.jctc.7b00643. Epub 2017 Oct 16.


Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme.

Watkins DW, Jenkins JMX, Grayson KJ, Wood N, Steventon JW, Le Vay KK, Goodwin MI, Mullen AS, Bailey HJ, Crump MP, MacMillan F, Mulholland AJ, Cameron G, Sessions RB, Mann S, Anderson JLR.

Nat Commun. 2017 Aug 25;8(1):358. doi: 10.1038/s41467-017-00541-4.


Beyond icosahedral symmetry in packings of proteins in spherical shells.

Mosayebi M, Shoemark DK, Fletcher JM, Sessions RB, Linden N, Woolfson DN, Liverpool TB.

Proc Natl Acad Sci U S A. 2017 Aug 22;114(34):9014-9019. doi: 10.1073/pnas.1706825114. Epub 2017 Aug 8.


Decorating Self-Assembled Peptide Cages with Proteins.

Ross JF, Bridges A, Fletcher JM, Shoemark D, Alibhai D, Bray HEV, Beesley JL, Dawson WM, Hodgson LR, Mantell J, Verkade P, Edge CM, Sessions RB, Tew D, Woolfson DN.

ACS Nano. 2017 Aug 22;11(8):7901-7914. doi: 10.1021/acsnano.7b02368. Epub 2017 Jul 11.


ISAMBARD: an open-source computational environment for biomolecular analysis, modelling and design.

Wood CW, Heal JW, Thomson AR, Bartlett GJ, Ibarra AÁ, Brady RL, Sessions RB, Woolfson DN.

Bioinformatics. 2017 Oct 1;33(19):3043-3050. doi: 10.1093/bioinformatics/btx352.


Engineering protein stability with atomic precision in a monomeric miniprotein.

Baker EG, Williams C, Hudson KL, Bartlett GJ, Heal JW, Porter Goff KL, Sessions RB, Crump MP, Woolfson DN.

Nat Chem Biol. 2017 Jul;13(7):764-770. doi: 10.1038/nchembio.2380. Epub 2017 May 22.


Drug Binding Poses Relate Structure with Efficacy in the μ Opioid Receptor.

Sutcliffe KJ, Henderson G, Kelly E, Sessions RB.

J Mol Biol. 2017 Jun 16;429(12):1840-1851. doi: 10.1016/j.jmb.2017.05.009. Epub 2017 May 11.


A monodisperse transmembrane α-helical peptide barrel.

Mahendran KR, Niitsu A, Kong L, Thomson AR, Sessions RB, Woolfson DN, Bayley H.

Nat Chem. 2017 May;9(5):411-419. doi: 10.1038/nchem.2647. Epub 2016 Nov 14.


Steps for Shigella Gatekeeper Protein MxiC Function in Hierarchical Type III Secretion Regulation.

Roehrich AD, Bordignon E, Mode S, Shen DK, Liu X, Pain M, Murillo I, Martinez-Argudo I, Sessions RB, Blocker AJ.

J Biol Chem. 2017 Feb 3;292(5):1705-1723. doi: 10.1074/jbc.M116.746826. Epub 2016 Dec 14.


Site Saturation Mutagenesis Applications on Candida methylica Formate Dehydrogenase.

Özgün GP, Ordu EB, Tütüncü HE, Yelboğa E, Sessions RB, Gül Karagüler N.

Scientifica (Cairo). 2016;2016:4902450. Epub 2016 Oct 25.


Structural and Functional Analysis of Cell Wall-anchored Polypeptide Adhesin BspA in Streptococcus agalactiae.

Rego S, Heal TJ, Pidwill GR, Till M, Robson A, Lamont RJ, Sessions RB, Jenkinson HF, Race PR, Nobbs AH.

J Biol Chem. 2016 Jul 29;291(31):15985-6000. doi: 10.1074/jbc.M116.726562. Epub 2016 Jun 15.


Two-way communication between SecY and SecA suggests a Brownian ratchet mechanism for protein translocation.

Allen WJ, Corey RA, Oatley P, Sessions RB, Baldwin SA, Radford SE, Tuma R, Collinson I.

Elife. 2016 May 16;5. pii: e15598. doi: 10.7554/eLife.15598.


Neurophysiological monitoring and spinal cord integrity.

Rabai F, Sessions R, Seubert CN.

Best Pract Res Clin Anaesthesiol. 2016 Mar;30(1):53-68. doi: 10.1016/j.bpa.2015.11.006. Epub 2015 Nov 26. Review.


Protease-Activated Receptor 4 Variant p.Tyr157Cys Reduces Platelet Functional Responses and Alters Receptor Trafficking.

Norman JE, Cunningham MR, Jones ML, Walker ME, Westbury SK, Sessions RB, Mundell SJ, Mumford AD.

Arterioscler Thromb Vasc Biol. 2016 May;36(5):952-60. doi: 10.1161/ATVBAHA.115.307102. Epub 2016 Mar 10.


Internal (His)₆-tagging delivers a fully functional hetero-oligomeric class II chaperonin in high yield.

Paul DM, Beuron F, Sessions RB, Brancaccio A, Bigotti MG.

Sci Rep. 2016 Feb 9;6:20696. doi: 10.1038/srep20696.


A suite of de novo c-type cytochromes for functional oxidoreductase engineering.

Watkins DW, Armstrong CT, Beesley JL, Marsh JE, Jenkins JMX, Sessions RB, Mann S, Ross Anderson JL.

Biochim Biophys Acta. 2016 May;1857(5):493-502. doi: 10.1016/j.bbabio.2015.11.003. Epub 2015 Nov 10.


Corrigendum: Local and macroscopic electrostatic interactions in single α-helices.

Baker EG, Bartlett GJ, Crump MP, Sessions RB, Linden N, Faul CF, Woolfson DN.

Nat Chem Biol. 2015 Sep;11(9):741. doi: 10.1038/nchembio0915-741e. No abstract available.


High performance in silico virtual drug screening on many-core processors.

McIntosh-Smith S, Price J, Sessions RB, Ibarra AA.

Int J High Perform Comput Appl. 2015 May;29(2):119-134.


Interaction of the antimicrobial peptide polymyxin B1 with both membranes of E. coli: a molecular dynamics study.

Berglund NA, Piggot TJ, Jefferies D, Sessions RB, Bond PJ, Khalid S.

PLoS Comput Biol. 2015 Apr 17;11(4):e1004180. doi: 10.1371/journal.pcbi.1004180. eCollection 2015 Apr.


Identification and therapeutic potential of a vitronectin binding region of meningococcal msf.

Hill DJ, Griffiths NJ, Borodina E, Andreae CA, Sessions RB, Virji M.

PLoS One. 2015 Mar 31;10(3):e0124133. doi: 10.1371/journal.pone.0124133. eCollection 2015.


Identification of key binding site residues of MCT1 for AR-C155858 reveals the molecular basis of its isoform selectivity.

Nancolas B, Sessions RB, Halestrap AP.

Biochem J. 2015 Apr 1;467(1):192. No abstract available.


Local and macroscopic electrostatic interactions in single α-helices.

Baker EG, Bartlett GJ, Crump MP, Sessions RB, Linden N, Faul CF, Woolfson DN.

Nat Chem Biol. 2015 Mar;11(3):221-8. doi: 10.1038/nchembio.1739. Epub 2015 Feb 9. Erratum in: Nat Chem Biol. 2015 Sep;11(9):741.


Design and nuclear magnetic resonance (NMR) structure determination of the second extracellular immunoglobulin tyrosine kinase A (TrkAIg2) domain construct for binding site elucidation in drug discovery.

Shoemark DK, Williams C, Fahey MS, Watson JJ, Tyler SJ, Scoltock SJ, Ellis RZ, Wickenden E, Burton AJ, Hemmings JL, Bailey CD, Dawbarn D, Jane DE, Willis CL, Sessions RB, Allen SJ, Crump MP.

J Med Chem. 2015 Jan 22;58(2):767-77. doi: 10.1021/jm501307e. Epub 2014 Dec 22.


Identification of key binding site residues of MCT1 for AR-C155858 reveals the molecular basis of its isoform selectivity.

Nancolas B, Sessions RB, Halestrap AP.

Biochem J. 2015 Feb 15;466(1):177-88. doi: 10.1042/BJ20141223. Erratum in: Biochem J. 2015 Apr 1;467(1):192.


Voltage sensor gating charge transfer in a hERG potassium channel model.

Colenso CK, Cao Y, Sessions RB, Hancox JC, Dempsey CE.

Biophys J. 2014 Nov 18;107(10):L25-8. doi: 10.1016/j.bpj.2014.10.001.


Molecular dynamics simulations reveal a dielectric-responsive coronal structure in protein-polymer surfactant hybrid nanoconstructs.

Brogan AP, Sessions RB, Perriman AW, Mann S.

J Am Chem Soc. 2014 Dec 3;136(48):16824-31. doi: 10.1021/ja507592b. Epub 2014 Nov 20.


Three-dimensional electron microscopy reconstruction and cysteine-mediated crosslinking provide a model of the type III secretion system needle tip complex.

Cheung M, Shen DK, Makino F, Kato T, Roehrich AD, Martinez-Argudo I, Walker ML, Murillo I, Liu X, Pain M, Brown J, Frazer G, Mantell J, Mina P, Todd T, Sessions RB, Namba K, Blocker AJ.

Mol Microbiol. 2015 Jan;95(1):31-50. doi: 10.1111/mmi.12843. Epub 2014 Nov 27.


Computational design of water-soluble α-helical barrels.

Thomson AR, Wood CW, Burton AJ, Bartlett GJ, Sessions RB, Brady RL, Woolfson DN.

Science. 2014 Oct 24;346(6208):485-8. doi: 10.1126/science.1257452.


A unique PDZ domain and arrestin-like fold interaction reveals mechanistic details of endocytic recycling by SNX27-retromer.

Gallon M, Clairfeuille T, Steinberg F, Mas C, Ghai R, Sessions RB, Teasdale RD, Collins BM, Cullen PJ.

Proc Natl Acad Sci U S A. 2014 Sep 2;111(35):E3604-13. doi: 10.1073/pnas.1410552111. Epub 2014 Aug 18.


CCBuilder: an interactive web-based tool for building, designing and assessing coiled-coil protein assemblies.

Wood CW, Bruning M, Ibarra AÁ, Bartlett GJ, Thomson AR, Sessions RB, Brady RL, Woolfson DN.

Bioinformatics. 2014 Nov 1;30(21):3029-35. doi: 10.1093/bioinformatics/btu502. Epub 2014 Jul 26.


FKBP12.6 activates RyR1: investigating the amino acid residues critical for channel modulation.

Venturi E, Galfré E, O'Brien F, Pitt SJ, Bellamy S, Sessions RB, Sitsapesan R.

Biophys J. 2014 Feb 18;106(4):824-33. doi: 10.1016/j.bpj.2013.12.041.


Assessing hERG pore models as templates for drug docking using published experimental constraints: the inactivated state in the context of drug block.

Dempsey CE, Wright D, Colenso CK, Sessions RB, Hancox JC.

J Chem Inf Model. 2014 Feb 24;54(2):601-12. doi: 10.1021/ci400707h. Epub 2014 Feb 6.


Assessment of 30-day all-cause mortality in metronidazole-treated patients with Clostridium difficile infection.

Venugopal AA, Szpunar S, Sanchez K, Sessions R, Johnson LB.

Scand J Infect Dis. 2013 Oct;45(10):786-90. doi: 10.3109/00365548.2013.796087. Epub 2013 Jun 9.


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