Image Gallery Captions

• DMPC Crystal
  Lipid crystal structure, with the unit cell indicated; PostScript output from CHARMM, converted to a GIF image at lower resolution. Coordinates from the authors of: Crystal structures of membrane lipids. I Pascher, M Lundmark, PG Nyholm, S Sundell. Biochimica et Biophysica Acta, 1113: 339-373 (1992).

• alpha-2,8-polysialic acid
  A bacterial capsule polysaccharide involved in immune recognition; helix models from the Ref. given in the image. A GIF conversion of PostScript output from the ray tracing program light by BR Brooks (DCRT/LSB).

• HIV Protease Monomer Backbone
  Another GIF conversion from light; the CHARMM graphics produces a formatted file for the light program with the atom coordinates, colors, and sizes. Fluctuation data depicted is from: Theoretical studies of relaxation of a monomeric subunit of HIV-1 protease in water using molecular dynamics. RM Venable, BR Brooks, FW Carson. Proteins, 15:374-384 (1993)

• DPPC Fluid Phase Bilayer Slab
  Likewise (GIF, etc.); a new rendering of a diagonal slab from a 3x1 expansion of the original tetragonal NVE simulation box in: Molecular Dynamics Simulations of a Lipid Bilayer and of Hexadecane: An Investigation of Membrane Fluidity. RM Venable, Y Zhang, BJ Hardy, RW Pastor. Science, 262:223-226 (1993)

• Peptide GCN4-p1 Dimer in Water
  Two orthogonal views of the leucine zipper peptide GCN4-p1 dimer in a periodic box of water at pH2; chloride ions are shown in green, and the hydrophobic sidechains forming the zipper motif are in purple. Work in progress (RM Venable, BR Brooks, FW Carson).

• B-DNA d(GC)10 Bound Water Models
  Hydrodynamic calculations using atomic level detail and the different bound water shells depicted (determined via the average interaction energy over ten ps of MD simulation) indicate over 50% of the surface has bound water most of the time. The rightmost 2 models provide translational and rotational diffusion constants which bracket values from dynamic light scattering experiments.

• Lipid Phases
  DMPC crystal, DPPC gel, and DPPC fluid lipid bilayer phases; exported from CHARMM as .pdb files, processed with pdb2pov, manually edited, rendered with povray, and combined via pnmcat (netpbm suite).

• Bilayer Headgroup:Water Interface
  Another povray based image, showing the surfaces obtained by graphically separating the water molecules from the lipid headgroups.

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