Erik Lindahl

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$IMSL Math/Library Special Functions$

Lipid Bilayer analysis • Experimental techniques: Neutron scattering Liquid X-ray crystallography NMR, EPR, flourescence spectroscopy • Average area/lipid • Order parameters from spectroscopy • Electron density over the bilayer • Lipid diffusion • Average properties -> great statistics!
Bilayer simulations • Lipid parameters / force fields • Topologies • Getting initial conformations • Simulation cell shapes • Interaction parameters & setup • Pressure coupling • Center-of-mass motion
Page 1 and 2: Simulations of Membranes & Membrane
Page 3 and 4: Importance of Membranes • Control
Page 5 and 6: Lipid names... • DPPC - Dipalmito
Page 7 and 8: Bilayer phases • Very low tempera
Page 9: A liquid crystalline bilayer
Page 13 and 14: Lipid topologies • No bilayer coo
Page 15 and 16: Example DPPC topology ... [ dihedra
Page 17 and 18: Bilayer structures • Find pre-equ
Page 19 and 20: Cell shapes • Rectangular membran
Page 21 and 22: Coulomb interactions • Very large
Page 23 and 24: Pressure coupling • Two-dimension
Page 25 and 26: Thermostats • Polar and non-polar
Page 27 and 28: Lipid diffusion • Frequently over
Page 29 and 30: Order parameters • g_order (requi
Page 31 and 32: Example: cholesterol (Cells can con
Page 33 and 34: Membrane proteins • Prepare struc
Page 35 and 36: Mixed lipid & protein FFs • Berge
Page 37 and 38: Bilayer solvation in vivo hydrophob
Page 39: Summary • Easier than proteins: 2

Erik Lindahl

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