Mark S P Sansom
Affiliation: University of Oxford
- Abd Halim K, KoldsÃ¸ H, Sansom M. Interactions of the EGFR juxtamembrane domain with PIP2-containing lipid bilayers: Insights from multiscale molecular dynamics simulations. Biochim Biophys Acta. 2015;1850:1017-25 pubmed publisher..This article is part of a Special Issue entitled Recent developments of molecular dynamics. ..
- Yen H, Hoi K, Liko I, Hedger G, Horrell M, Song W, et al. PtdIns(4,5)P2 stabilizes active states of GPCRs and enhances selectivity of G-protein coupling. Nature. 2018;559:423-427 pubmed publisher..These modulating effects of lipids on receptors suggest consequences for understanding function, G-protein selectivity and drug targeting of class A GPCRs. ..
- Chavent M, Karia D, Kalli A, Domański J, Duncan A, Hedger G, et al. Interactions of the EphA2 Kinase Domain with PIPs in Membranes: Implications for Receptor Function. Structure. 2018;26:1025-1034.e2 pubmed publisher..Integration of these results with those from previous studies enable computational reconstitution of a near complete EphA2 receptor within a membrane, suggesting a role for receptor-lipid interactions in modulation of EphA2. ..
- Hanson S, Newstead S, Swartz K, Sansom M. Capsaicin interaction with TRPV1 channels in a lipid bilayer: molecular dynamics simulation. Biophys J. 2015;108:1425-1434 pubmed publisher..We discuss the significance of capsaicin flipping from the extracellular to the intracellular leaflet and mechanisms of binding site access by capsaicin. ..
- Shorthouse D, Hedger G, KoldsÃ¸ H, Sansom M. Molecular simulations of glycolipids: Towards mammalian cell membrane models. Biochimie. 2016;120:105-9 pubmed publisher..The resultant membrane model is used to simulate the interactions of GM3 with the transmembrane domain of the EGFR. ..
- Trick J, Chelvaniththilan S, Klesse G, Aryal P, Wallace E, Tucker S, et al. Functional Annotation of Ion Channel Structures by Molecular Simulation. Structure. 2016;24:2207-2216 pubmed publisher..e., non-conductive) state. We also illustrate the application of water equilibrium density simulations to annotate different conformational states of a glycine receptor. ..
- Aryal P, Jarerattanachat V, Clausen M, Schewe M, McClenaghan C, Argent L, et al. Bilayer-Mediated Structural Transitions Control Mechanosensitivity of the TREK-2 K2P Channel. Structure. 2017;25:708-718.e2 pubmed publisher..Overall, this study provides a dynamic structural insight into K2P channel mechanosensitivity and illustrates how the structure of a eukaryotic mechanosensitive ion channel responds to changes in forces within the bilayer. ..
- Naughton F, Kalli A, Sansom M. Modes of Interaction of Pleckstrin Homology Domains with Membranes: Toward a Computational Biochemistry of Membrane Recognition. J Mol Biol. 2017;: pubmed publisher..These simulations demonstrate that simultaneous binding of multiple PIP molecules by PH domains contributes to high-affinity membrane interactions, informing our understanding of membrane recognition by PH domains in vivo. ..
- Chavent M, Duncan A, Sansom M. Molecular dynamics simulations of membrane proteins and their interactions: from nanoscale to mesoscale. Curr Opin Struct Biol. 2016;40:8-16 pubmed publisher..Current methods allow near atomic resolution simulations of small membrane organelles, and of enveloped viruses to be performed, revealing key aspects of their structure and functionally important dynamics. ..
- Hedger G, Sansom M. Lipid interaction sites on channels, transporters and receptors: Recent insights from molecular dynamics simulations. Biochim Biophys Acta. 2016;1858:2390-2400 pubmed publisher..This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz RÃ³g. ..
- Reddy T, Sansom M. Computational virology: From the inside out. Biochim Biophys Acta. 2016;1858:1610-8 pubmed publisher..This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov. ..
- Chavent M, Seiradake E, Jones E, Sansom M. Structures of the EphA2 Receptor at the Membrane: Role of Lipid Interactions. Structure. 2016;24:337-47 pubmed publisher..Altogether, our data suggest that FN2 serves a dual function of interacting with anionic lipids and constraining the structure of the EphA2 ectodomain to adopt membrane-proximal configurations. ..
- Kalli A, Rog T, Vattulainen I, Campbell I, Sansom M. The Integrin Receptor in Biologically Relevant Bilayers: Insights from Molecular Dynamics Simulations. J Membr Biol. 2017;250:337-351 pubmed publisher..This may in part regulate the interactions of integrins with other related proteins or integrin clustering thus facilitating signal transduction across cell membranes. ..
- Yamamoto E, Kalli A, Yasuoka K, Sansom M. Interactions of Pleckstrin Homology Domains with Membranes: Adding Back the Bilayer via High-Throughput Molecular Dynamics. Structure. 2016;24:1421-1431 pubmed publisher..This provides a global picture of PH domain interactions with membranes. The high-throughput approach could be extended to other families of peripheral membrane proteins. ..
- Willems N, Lelimousin M, Koldsø H, Sansom M. Interfacial activation of M37 lipase: A multi-scale simulation study. Biochim Biophys Acta Biomembr. 2017;1859:340-349 pubmed publisher..The exposure of hydrophobic residues within lid and active site flap regions (residues 94-110) during the activation process provides insights into the functional effect of hydrophobic surfaces on lipase activation. ..
- Duncan A, Reddy T, KoldsÃ¸ H, HÃ©lie J, Fowler P, Chavent M, et al. Protein crowding and lipid complexity influence the nanoscale dynamic organization of ion channels in cell membranes. Sci Rep. 2017;7:16647 pubmed publisher..This interplay between the diffusion and the dynamic organization of Kir channels may have important implications for channel function. ..
- Reddy T, Sansom M. The Role of the Membrane in the Structure and Biophysical Robustness of the Dengue Virion Envelope. Structure. 2016;24:375-82 pubmed publisher..Biophysical robustness of the envelope may confer resilience to environmental perturbations. ..