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Dynamical simulations of virus wrapping and budding T. Ruiz-Herrero 1, M. F. Hagan 2, E. Velasco 1 1.Universidad Autónoma de Madrid, Madrid, Spain 2.Brandeis University, Waltham, MA, USA

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INTRODUCTION Budding exiting the cell acquiring membrane coating Attachment to the cell membrane Wrapping Fusion of the final neck Budding steps T. RUIZ-HERRERO 1/13

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COARSE GRAINING polar headHydrophilic tail T. RUIZ-HERRERO 2/13

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MEMBRANE MODEL:cooke model V rep V bond V bend V atrr [Cooke et al, Phys. Rev. E, 72 (2205)] T. RUIZ-HERRERO 3/13

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MEMBRANE MODEL CHARACTERISTICS ● Broad range of fluidity ● Easily tunable ● Good agreement with measurements: rigidity, diffusion, density ωCωC κ/ε0 κ/ε0 ωCωC A/σ 2 k B T/ε 0 =1.1 [from Cooke et al,Phys Rev E, 72 (2205)] Area per molecule Bending rigidity T. RUIZ-HERRERO 4/13

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MEMBRANE PARTICLE INTERACTION AND SIMULATION CHARACTERISTICS s=R-σ/2 Simulation characteristics: Important parameters: Molecular dynamics simulation R NPT ensamble ε Langevin thermostat k B T/ε=1.1 ω c κ,ρ Andersen barostat P=0 Verlet algorithm s Membrane-particle interaction T. RUIZ-HERRERO 5/13

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SIMULATIONS RESULTS: MAIN BEHAVIORS WRAPPING NON-WRAPPING T. RUIZ-HERRERO 6/13 MEMBRANE BREAKING

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SYSTEM BEHAVIOR 1: NON-WRAPPING / 0 =1e3 / 0=5e3 / 0=1e4 / 0=3e4 T. RUIZ-HERRERO 7/13

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SYSTEM BEHAVIOR 2: WRAPPING / 0=5e2 / 0=5e3 / 0=1.5e4 / 0=1.55e4 / 0=1.6e4 / 0=1.65e4 T. RUIZ-HERRERO 8/13

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SYSTEM BEHAVIOR 3: MEMBRANE BREAKING / 0=5.5e3 / 0=6e3 / 0=7e3 / =7.5e3 / 0=9.5e3 / 0=1e4 T. RUIZ-HERRERO 9/13

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PHASE DIAGRAMS ε/ε0ε/ε0 In general, good agreement between simulations and theory Subtle dependence on bending coefficient For small epsilons deviation from theory /ε0/ε0 R/σ=10 R/σ ε/ε0ε/ε0 /k B T=12.5 T. RUIZ-HERRERO 10/13

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ELASTIC THEORY T. RUIZ-HERRERO 11/13

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ENERGY MAPS AND BUDDING PATHWAYS Penetration[σ] θ[rad] ε/ε 0 =0.7 ε/ε 0 =0.9 ε/ε 0 =1.1 T. RUIZ-HERRERO 12/13

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BUDDING DYNAMICS: TIME SCALES AND PENETRATION Penetration vs time steepness of the budding pathway ---> process speed strenght adhesion energy ---> maximum penetration T. RUIZ-HERRERO 13/13

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