The top row presents representative simulation snapshots of the NP and lipid head groups for four MUS distributions; lipid tail groups, water molecules, and ions are not shown. The middle row presents the time-averaged number density of all lipid atoms. The bottom row presents the time-averaged number density of all ligand atoms, including both MUS and OT ligands. Due to the cylindrical symmetry of the system, number densities are plotted as a function of the distance in the x-y plane from the center of the NP gold core (radial distance) and the distance along the z-axis from the bilayer midplane (z-distance). Positive and negative values of the radial distance are equivalent and negative values are included only as a visual aid.</p
<p>(A) Lipid map of 30 150 lipid molecules obtained from LMSD. Pairwise distances were calculated us...
a) shows measurements of d1 [between the oxygen atom on the ligand and the Nδ atom on Gln535(human)/...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
The distance is projected along the z-axis of the system as illustrated in the accompanying snapshot...
<p>(A) Radial distribution functions for TG, ChoE, PC, apoA-II and apoA-I respect to the center of m...
The last 150ns of a 200ns MD simulation trajectory with Amber lipid 17 force field. POPC-POPG 50:50 ...
<p>In both cases, the white color is set to the average value of the simulations with the inactive r...
AbstractThe conventional formula for relating CD2 average order parameters 〈Sn〉 to average methyleni...
A: Decrease in the nonpolar solvent-accessible surface area of the NP ligands. B: Increase in the nu...
<p>Dotted lines represents lipid and solid lines represents the water partial densities. Black, red,...
ABSTRACT The conventional formula for relating CD2 average order parameters ^Sn & to average met...
The extent to which current force fields faithfully reproduce conformational properties of lipids in...
The initial configuration (taken from previous work [29]) has 29 MUS ligands positioned above the bi...
Leftmost column: RDF plots. The distance was measured in the membrane plane, and the last 500 ns of ...
<p>The orientation angle of the bound ligand is defined as the angle between the unit vector normal ...
<p>(A) Lipid map of 30 150 lipid molecules obtained from LMSD. Pairwise distances were calculated us...
a) shows measurements of d1 [between the oxygen atom on the ligand and the Nδ atom on Gln535(human)/...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
The distance is projected along the z-axis of the system as illustrated in the accompanying snapshot...
<p>(A) Radial distribution functions for TG, ChoE, PC, apoA-II and apoA-I respect to the center of m...
The last 150ns of a 200ns MD simulation trajectory with Amber lipid 17 force field. POPC-POPG 50:50 ...
<p>In both cases, the white color is set to the average value of the simulations with the inactive r...
AbstractThe conventional formula for relating CD2 average order parameters 〈Sn〉 to average methyleni...
A: Decrease in the nonpolar solvent-accessible surface area of the NP ligands. B: Increase in the nu...
<p>Dotted lines represents lipid and solid lines represents the water partial densities. Black, red,...
ABSTRACT The conventional formula for relating CD2 average order parameters ^Sn & to average met...
The extent to which current force fields faithfully reproduce conformational properties of lipids in...
The initial configuration (taken from previous work [29]) has 29 MUS ligands positioned above the bi...
Leftmost column: RDF plots. The distance was measured in the membrane plane, and the last 500 ns of ...
<p>The orientation angle of the bound ligand is defined as the angle between the unit vector normal ...
<p>(A) Lipid map of 30 150 lipid molecules obtained from LMSD. Pairwise distances were calculated us...
a) shows measurements of d1 [between the oxygen atom on the ligand and the Nδ atom on Gln535(human)/...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...