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Modelling and Simulation in Life and Material Sciences

Simulations of a spider venom toxin VSTx1 in a POPC membrane environment

Elena Akhmatskaya

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The toxin (red), initially ‘buried’ in the hydrophobic core of a POPC bilayer, finds its preferred location (as it should) at the water/bylayer membrane interface during a generalized shadow hybrid Monte Carlo (GSHMC) simulation [1].

[1] Wee Chze Ling, Sansom M.S.P., Reich S., Akhmatskaya E., Improved Sampling for simulations of Interfacial Membrane Proteins: Application of Generalized Shadow Hybrid Monte Carlo to a Peptide Toxin / Bilayer System, Journal of Physical Chemistry B, 112 (18) (2008) 5710-5717

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The toxin is initially placed at the correct location at a water/membrane interface but with the wrong orientation [its hydrophobic side (yellow) faces the water (blue)]. It then settles down into the correct orientation [hydrophobic side (yellow) looks towards the lipid tails (green) whereas its hydrophilic side (red) - towards the water (blue)] during the GSHMC simulation.

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Eusko Jaurlaritza - Gobierno Vasco ikerbasque - Basque Foundation for Science Bizkaia xede. Bizkaiko Foru Aldundia innobasque - Agencia vasca de la innovación Universidad del PaÃŒs Vasco (UPV/EHU)