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PtdIns(4,5)P2 stabilizes active states of GPCRs and enhances selectivity of G-protein coupling.

Yen HY, Hoi KK, Liko I, Hedger G, Horrell MR, Song W, Wu D, Heine P, Warne T, Lee Y, Carpenter B, Plückthun A, Tate CG, Sansom MSP, Robinson CV.

Nature. 2018 Jul 11. doi: 10.1038/s41586-018-0325-6. [Epub ahead of print]


Electric-Field-Driven Translocation of ssDNA through Hydrophobic Nanopores.

Haynes T, Smith IPS, Wallace EJ, Trick JL, Sansom MSP, Khalid S.

ACS Nano. 2018 Jul 19. doi: 10.1021/acsnano.8b03365. [Epub ahead of print]


Water and hydrophobic gates in ion channels and nanopores.

Rao S, Lynch CI, Klesse G, Oakley GE, Stansfeld PJ, Tucker SJ, Sansom MSP.

Faraday Discuss. 2018 Jul 3. doi: 10.1039/c8fd00013a. [Epub ahead of print]


Interactions of a Bacterial Cu(I)-ATPase with a Complex Lipid Environment.

Autzen HE, Koldsø H, Stansfeld PJ, Gourdon P, Sansom MSP, Nissen P.

Biochemistry. 2018 Jul 17;57(28):4063-4073. doi: 10.1021/acs.biochem.8b00326. Epub 2018 Jun 27.


Interactions of the EphA2 Kinase Domain with PIPs in Membranes: Implications for Receptor Function.

Chavent M, Karia D, Kalli AC, Domański J, Duncan AL, Hedger G, Stansfeld PJ, Seiradake E, Jones EY, Sansom MSP.

Structure. 2018 Jul 3;26(7):1025-1034.e2. doi: 10.1016/j.str.2018.05.003. Epub 2018 Jun 7.


Distinctive phosphoinositide- and Ca2+-binding properties of normal and cognitive performance-linked variant forms of KIBRA C2 domain.

Posner MG, Upadhyay A, Ishima R, Kalli AC, Harris G, Kremerskothen J, Sansom MSP, Crennell SJ, Bagby S.

J Biol Chem. 2018 Jun 15;293(24):9335-9344. doi: 10.1074/jbc.RA118.002279. Epub 2018 May 3.


Balancing Force Field Protein-Lipid Interactions To Capture Transmembrane Helix-Helix Association.

Domański J, Sansom MSP, Stansfeld PJ, Best RB.

J Chem Theory Comput. 2018 Mar 13;14(3):1706-1715. doi: 10.1021/acs.jctc.7b00983. Epub 2018 Feb 9.


Modes of Interaction of Pleckstrin Homology Domains with Membranes: Toward a Computational Biochemistry of Membrane Recognition.

Naughton FB, Kalli AC, Sansom MSP.

J Mol Biol. 2018 Feb 2;430(3):372-388. doi: 10.1016/j.jmb.2017.12.011. Epub 2017 Dec 20.


Protein crowding and lipid complexity influence the nanoscale dynamic organization of ion channels in cell membranes.

Duncan AL, Reddy T, Koldsø H, Hélie J, Fowler PW, Chavent M, Sansom MSP.

Sci Rep. 2017 Nov 30;7(1):16647. doi: 10.1038/s41598-017-16865-6.


Peptide-surfactant interactions: A combined spectroscopic and molecular dynamics simulation approach.

Roussel G, Caudano Y, Matagne A, Sansom MS, Perpète EA, Michaux C.

Spectrochim Acta A Mol Biomol Spectrosc. 2018 Feb 5;190:464-470. doi: 10.1016/j.saa.2017.09.056. Epub 2017 Sep 21.


Asymmetric mechanosensitivity in a eukaryotic ion channel.

Clausen MV, Jarerattanachat V, Carpenter EP, Sansom MSP, Tucker SJ.

Proc Natl Acad Sci U S A. 2017 Oct 3;114(40):E8343-E8351. doi: 10.1073/pnas.1708990114. Epub 2017 Sep 18.


The effect of mutations in the lid region of Thermomyces lanuginosus lipase on interactions with triglyceride surfaces: A multi-scale simulation study.

Willems N, Lelimousin M, Skjold-Jørgensen J, Svendsen A, Sansom MSP.

Chem Phys Lipids. 2018 Mar;211:4-15. doi: 10.1016/j.chemphyslip.2017.08.004. Epub 2017 Aug 15.


The effects of stretch activation on ionic selectivity of the TREK-2 K2P K+ channel.

Nematian-Ardestani E, Jarerattanachat V, Aryal P, Sansom MSP, Tucker SJ.

Channels (Austin). 2017 Sep 3;11(5):482-486. doi: 10.1080/19336950.2017.1356955. Epub 2017 Jul 19.


Dynamic role of the tether helix in PIP2-dependent gating of a G protein-gated potassium channel.

Lacin E, Aryal P, Glaaser IW, Bodhinathan K, Tsai E, Marsh N, Tucker SJ, Sansom MSP, Slesinger PA.

J Gen Physiol. 2017 Jul 18. pii: jgp.201711801. doi: 10.1085/jgp.201711801. [Epub ahead of print]


Bilayer-Mediated Structural Transitions Control Mechanosensitivity of the TREK-2 K2P Channel.

Aryal P, Jarerattanachat V, Clausen MV, Schewe M, McClenaghan C, Argent L, Conrad LJ, Dong YY, Pike ACW, Carpenter EP, Baukrowitz T, Sansom MSP, Tucker SJ.

Structure. 2017 May 2;25(5):708-718.e2. doi: 10.1016/j.str.2017.03.006. Epub 2017 Apr 6.


A BEST example of channel structure annotation by molecular simulation.

Rao S, Klesse G, Stansfeld PJ, Tucker SJ, Sansom MSP.

Channels (Austin). 2017 Jul 4;11(4):347-353. doi: 10.1080/19336950.2017.1306163. Epub 2017 Mar 20.


Stability and dynamics of membrane-spanning DNA nanopores.

Maingi V, Burns JR, Uusitalo JJ, Howorka S, Marrink SJ, Sansom MS.

Nat Commun. 2017 Mar 20;8:14784. doi: 10.1038/ncomms14784.


Biomimetic Phospholipid Membrane Organization on Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Simulation Study.

Willems N, Urtizberea A, Verre AF, Iliut M, Lelimousin M, Hirtz M, Vijayaraghavan A, Sansom MS.

ACS Nano. 2017 Feb 28;11(2):1613-1625. doi: 10.1021/acsnano.6b07352. Epub 2017 Feb 14.


Voltage Gating of a Biomimetic Nanopore: Electrowetting of a Hydrophobic Barrier.

Trick JL, Song C, Wallace EJ, Sansom MS.

ACS Nano. 2017 Feb 28;11(2):1840-1847. doi: 10.1021/acsnano.6b07865. Epub 2017 Feb 6.


Dynamic interactions between a membrane binding protein and lipids induce fluctuating diffusivity.

Yamamoto E, Akimoto T, Kalli AC, Yasuoka K, Sansom MS.

Sci Adv. 2017 Jan 20;3(1):e1601871. doi: 10.1126/sciadv.1601871. eCollection 2017 Jan.


Effect of the Southeast Asian Ovalocytosis Deletion on the Conformational Dynamics of Signal-Anchor Transmembrane Segment 1 of Red Cell Anion Exchanger 1 (AE1, Band 3, or SLC4A1).

Fowler PW, Sansom MS, Reithmeier RA.

Biochemistry. 2017 Feb 7;56(5):712-722. doi: 10.1021/acs.biochem.6b00966. Epub 2017 Jan 23.


Interfacial activation of M37 lipase: A multi-scale simulation study.

Willems N, Lelimousin M, Koldsø H, Sansom MS.

Biochim Biophys Acta. 2017 Mar;1859(3):340-349. doi: 10.1016/j.bbamem.2016.12.012. Epub 2016 Dec 18.


Structure and lipid-binding properties of the kindlin-3 pleckstrin homology domain.

Ni T, Kalli AC, Naughton FB, Yates LA, Naneh O, Kozorog M, Anderluh G, Sansom MS, Gilbert RJ.

Biochem J. 2017 Feb 15;474(4):539-556. doi: 10.1042/BCJ20160791. Epub 2016 Dec 14.


On the interpretation of reflectivity data from lipid bilayers in terms of molecular-dynamics models.

Hughes AV, Ciesielski F, Kalli AC, Clifton LA, Charlton TR, Sansom MS, Webster JR.

Acta Crystallogr D Struct Biol. 2016 Dec 1;72(Pt 12):1227-1240. Epub 2016 Nov 29.


Functional Annotation of Ion Channel Structures by Molecular Simulation.

Trick JL, Chelvaniththilan S, Klesse G, Aryal P, Wallace EJ, Tucker SJ, Sansom MSP.

Structure. 2016 Dec 6;24(12):2207-2216. doi: 10.1016/j.str.2016.10.005. Epub 2016 Nov 17.


Convergence and Sampling in Determining Free Energy Landscapes for Membrane Protein Association.

Domański J, Hedger G, Best RB, Stansfeld PJ, Sansom MSP.

J Phys Chem B. 2017 Apr 20;121(15):3364-3375. doi: 10.1021/acs.jpcb.6b08445. Epub 2016 Nov 17.


Lipid-Loving ANTs: Molecular Simulations of Cardiolipin Interactions and the Organization of the Adenine Nucleotide Translocase in Model Mitochondrial Membranes.

Hedger G, Rouse SL, Domański J, Chavent M, Koldsø H, Sansom MS.

Biochemistry. 2016 Nov 15;55(45):6238-6249. Epub 2016 Nov 4.


Membrane stiffness is modified by integral membrane proteins.

Fowler PW, Hélie J, Duncan A, Chavent M, Koldsø H, Sansom MS.

Soft Matter. 2016 Sep 20;12(37):7792-7803.


Roles of Interleaflet Coupling and Hydrophobic Mismatch in Lipid Membrane Phase-Separation Kinetics.

Fowler PW, Williamson JJ, Sansom MS, Olmsted PD.

J Am Chem Soc. 2016 Sep 14;138(36):11633-42. doi: 10.1021/jacs.6b04880. Epub 2016 Aug 30.


Proton currents constrain structural models of voltage sensor activation.

Randolph AL, Mokrab Y, Bennett AL, Sansom MS, Ramsey IS.

Elife. 2016 Aug 30;5. pii: e18017. doi: 10.7554/eLife.18017.


Membrane Compartmentalization Reducing the Mobility of Lipids and Proteins within a Model Plasma Membrane.

Koldsø H, Reddy T, Fowler PW, Duncan AL, Sansom MS.

J Phys Chem B. 2016 Sep 1;120(34):8873-81. doi: 10.1021/acs.jpcb.6b05846. Epub 2016 Aug 16.


The Integrin Receptor in Biologically Relevant Bilayers: Insights from Molecular Dynamics Simulations.

Kalli AC, Rog T, Vattulainen I, Campbell ID, Sansom MSP.

J Membr Biol. 2017 Aug;250(4):337-351. doi: 10.1007/s00232-016-9908-z. Epub 2016 Jul 27.


Conformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy Calculations.

Lelimousin M, Limongelli V, Sansom MS.

J Am Chem Soc. 2016 Aug 24;138(33):10611-22. doi: 10.1021/jacs.6b05602. Epub 2016 Aug 11.


Multiscale Simulations Suggest a Mechanism for the Association of the Dok7 PH Domain with PIP-Containing Membranes.

Buyan A, Kalli AC, Sansom MS.

PLoS Comput Biol. 2016 Jul 26;12(7):e1005028. doi: 10.1371/journal.pcbi.1005028. eCollection 2016 Jul.


Structural basis of Smoothened regulation by its extracellular domains.

Byrne EFX, Sircar R, Miller PS, Hedger G, Luchetti G, Nachtergaele S, Tully MD, Mydock-McGrane L, Covey DF, Rambo RP, Sansom MSP, Newstead S, Rohatgi R, Siebold C.

Nature. 2016 Jul 28;535(7613):517-522. doi: 10.1038/nature18934. Epub 2016 Jul 20.


Interactions of Pleckstrin Homology Domains with Membranes: Adding Back the Bilayer via High-Throughput Molecular Dynamics.

Yamamoto E, Kalli AC, Yasuoka K, Sansom MSP.

Structure. 2016 Aug 2;24(8):1421-1431. doi: 10.1016/j.str.2016.06.002. Epub 2016 Jul 14.


Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale.

Chavent M, Duncan AL, Sansom MS.

Curr Opin Struct Biol. 2016 Oct;40:8-16. doi: 10.1016/ Epub 2016 Jun 21. Review.


Free Energy Landscape of Lipid Interactions with Regulatory Binding Sites on the Transmembrane Domain of the EGF Receptor.

Hedger G, Shorthouse D, Koldsø H, Sansom MS.

J Phys Chem B. 2016 Aug 25;120(33):8154-63. doi: 10.1021/acs.jpcb.6b01387. Epub 2016 May 9.


Super-complexes of adhesion GPCRs and neural guidance receptors.

Jackson VA, Mehmood S, Chavent M, Roversi P, Carrasquero M, Del Toro D, Seyit-Bremer G, Ranaivoson FM, Comoletti D, Sansom MS, Robinson CV, Klein R, Seiradake E.

Nat Commun. 2016 Apr 19;7:11184. doi: 10.1038/ncomms11184.


Band 3, the human red cell chloride/bicarbonate anion exchanger (AE1, SLC4A1), in a structural context.

Reithmeier RA, Casey JR, Kalli AC, Sansom MS, Alguel Y, Iwata S.

Biochim Biophys Acta. 2016 Jul;1858(7 Pt A):1507-32. doi: 10.1016/j.bbamem.2016.03.030. Epub 2016 Apr 6. Review.


Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter.

Samsudin F, Parker JL, Sansom MSP, Newstead S, Fowler PW.

Cell Chem Biol. 2016 Feb 18;23(2):299-309. doi: 10.1016/j.chembiol.2015.11.015. Epub 2016 Jan 28.


Association of Peripheral Membrane Proteins with Membranes: Free Energy of Binding of GRP1 PH Domain with Phosphatidylinositol Phosphate-Containing Model Bilayers.

Naughton FB, Kalli AC, Sansom MS.

J Phys Chem Lett. 2016 Apr 7;7(7):1219-24. doi: 10.1021/acs.jpclett.6b00153. Epub 2016 Mar 17.


Lipid interaction sites on channels, transporters and receptors: Recent insights from molecular dynamics simulations.

Hedger G, Sansom MSP.

Biochim Biophys Acta. 2016 Oct;1858(10):2390-2400. doi: 10.1016/j.bbamem.2016.02.037. Epub 2016 Mar 3. Review.


Lipid Bilayer Membrane Perturbation by Embedded Nanopores: A Simulation Study.

Garcia-Fandiño R, Piñeiro Á, Trick JL, Sansom MS.

ACS Nano. 2016 Mar 22;10(3):3693-701. doi: 10.1021/acsnano.6b00202. Epub 2016 Mar 9.


Why do the outer membrane proteins OmpF from E. coli and OprP from P. aeruginosa prefer trimers? Simulation studies.

Niramitranon J, Sansom MS, Pongprayoon P.

J Mol Graph Model. 2016 Apr;65:1-7. doi: 10.1016/j.jmgm.2016.02.002. Epub 2016 Feb 10.


Computational virology: From the inside out.

Reddy T, Sansom MS.

Biochim Biophys Acta. 2016 Jul;1858(7 Pt B):1610-8. doi: 10.1016/j.bbamem.2016.02.007. Epub 2016 Feb 10. Review.


The Role of the Membrane in the Structure and Biophysical Robustness of the Dengue Virion Envelope.

Reddy T, Sansom MS.

Structure. 2016 Mar 1;24(3):375-82. doi: 10.1016/j.str.2015.12.011. Epub 2016 Jan 28.


Structures of the EphA2 Receptor at the Membrane: Role of Lipid Interactions.

Chavent M, Seiradake E, Jones EY, Sansom MS.

Structure. 2016 Feb 2;24(2):337-47. doi: 10.1016/j.str.2015.11.008. Epub 2015 Dec 24.


Ternary structure reveals mechanism of a membrane diacylglycerol kinase.

Li D, Stansfeld PJ, Sansom MS, Keogh A, Vogeley L, Howe N, Lyons JA, Aragao D, Fromme P, Fromme R, Basu S, Grotjohann I, Kupitz C, Rendek K, Weierstall U, Zatsepin NA, Cherezov V, Liu W, Bandaru S, English NJ, Gati C, Barty A, Yefanov O, Chapman HN, Diederichs K, Messerschmidt M, Boutet S, Williams GJ, Marvin Seibert M, Caffrey M.

Nat Commun. 2015 Dec 17;6:10140. doi: 10.1038/ncomms10140.


A Coarse Grained Model for a Lipid Membrane with Physiological Composition and Leaflet Asymmetry.

Sharma S, Kim BN, Stansfeld PJ, Sansom MS, Lindau M.

PLoS One. 2015 Dec 14;10(12):e0144814. doi: 10.1371/journal.pone.0144814. eCollection 2015.

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