<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-DEET; (b) AgamOBP1-6MH. DEET<sub>[X-ray]</sub> and 6-MH<sub>[X-ray]</sub> are the evolution of ligand X-ray structures. Correspondingly, DEET<sub>[docked]</sub> and 6-MH<sub>[docked]</sub> are the evolution of ligand docked structures.</p
<p>(A) The whole complex structure. CYP2B6.1 is shown by ribbon, heme and AM are shown by ball-and-s...
<p>(A) Structural superimposition of docked complex of one of the ligands (PyrenbutylETAV) before an...
The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell lig...
<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly f...
<p>Distance between the centre of mass of the ligand and that of residues lying within 0.30 nm at th...
<p>Average structures from the last 0.5 ns of the MD simulations of the complexes were superimposed ...
<p>MD simulations (A) Superimposition of pre-MD (purple) and post-MD (green) complex of Ligand_7 wit...
<p>DEET<sub>[X-ray]</sub> and DEET<sub>[docked]</sub> in green. The grid circumscribes all conformat...
<p>(A) Ligand structures after equilibration: antagonist (yellow) and agonist (purple). Helices repr...
<p>The ligand carbon atoms are in orange. H-bonds and salt-bridges are shown in green and magenta da...
<p>RMSD between 125 atom pairs of 3N7H and 4FQT is 0.034 nm. RMSD between 124 atom pairs of 3N7H and...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Subscripts 1 and 2 indicate different sets of MD simulations. Subscipts 1 and 2 are first and sec...
Studies that include both experimental data and computational simulations (in silico) have increased...
<p>(A) The whole complex structure. CYP2B6.1 is shown by ribbon, heme and AM are shown by ball-and-s...
<p>(A) Structural superimposition of docked complex of one of the ligands (PyrenbutylETAV) before an...
The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell lig...
<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly f...
<p>Distance between the centre of mass of the ligand and that of residues lying within 0.30 nm at th...
<p>Average structures from the last 0.5 ns of the MD simulations of the complexes were superimposed ...
<p>MD simulations (A) Superimposition of pre-MD (purple) and post-MD (green) complex of Ligand_7 wit...
<p>DEET<sub>[X-ray]</sub> and DEET<sub>[docked]</sub> in green. The grid circumscribes all conformat...
<p>(A) Ligand structures after equilibration: antagonist (yellow) and agonist (purple). Helices repr...
<p>The ligand carbon atoms are in orange. H-bonds and salt-bridges are shown in green and magenta da...
<p>RMSD between 125 atom pairs of 3N7H and 4FQT is 0.034 nm. RMSD between 124 atom pairs of 3N7H and...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Subscripts 1 and 2 indicate different sets of MD simulations. Subscipts 1 and 2 are first and sec...
Studies that include both experimental data and computational simulations (in silico) have increased...
<p>(A) The whole complex structure. CYP2B6.1 is shown by ribbon, heme and AM are shown by ball-and-s...
<p>(A) Structural superimposition of docked complex of one of the ligands (PyrenbutylETAV) before an...
The broadly designed study of molecular dynamics (MD) of receptor complexes of natural MAIT cell lig...
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