<p>DEET<sub>[X-ray]</sub> and DEET<sub>[docked]</sub> in green. The grid circumscribes all conformations adopted by DEET[docked] during the trajectory.</p
<p>Superimposed pre MD simulation and post MD simulation structures of OAA-GTP_cPEPCK and genistein-...
Docking of a flexible ligand to a rigid protein, followed by molecular dynamics (MD) studies to allo...
<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (...
<p>“Effective” energies of binding of DEET, Icaridin and 6-MH to AgamOBP1 (subunits A, B).</p
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
Anopheles gambiae Odorant Binding Protein 1 in complex with the most widely used insect repellent DE...
<p>RMSD between 125 atom pairs of 3N7H and 4FQT is 0.034 nm. RMSD between 124 atom pairs of 3N7H and...
<p>Binding pattern of (a) Quercitrin (Q) (b) Deoxynojirimycin (D) (c) Quercitrin & Deoxynojirimycin ...
<p>In all panels, the M1 and M3 mAChRs orthosteric and allosteric binding sites are shown with the l...
<p>Inhibitor <b>1</b> (magenta) docked into the active site of PBP2a (pdb code 1vqq). The amino acid...
<p>Left panels show the starting open conformer (blue) that is aligned on the holo structure (grey) ...
<p>The final snapshot of the 5 ns MD trajectory is rendered in white capped stick models. Fitting sp...
<p>Ligands and protein residues involved in the ligand binding are shown as stick. Hydrogen bonds ar...
<p>Inhibitor <b>9</b> (magenta) docked into the active site of PBP2x 5204. The amino acids that form...
<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly f...
<p>Superimposed pre MD simulation and post MD simulation structures of OAA-GTP_cPEPCK and genistein-...
Docking of a flexible ligand to a rigid protein, followed by molecular dynamics (MD) studies to allo...
<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (...
<p>“Effective” energies of binding of DEET, Icaridin and 6-MH to AgamOBP1 (subunits A, B).</p
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
Anopheles gambiae Odorant Binding Protein 1 in complex with the most widely used insect repellent DE...
<p>RMSD between 125 atom pairs of 3N7H and 4FQT is 0.034 nm. RMSD between 124 atom pairs of 3N7H and...
<p>Binding pattern of (a) Quercitrin (Q) (b) Deoxynojirimycin (D) (c) Quercitrin & Deoxynojirimycin ...
<p>In all panels, the M1 and M3 mAChRs orthosteric and allosteric binding sites are shown with the l...
<p>Inhibitor <b>1</b> (magenta) docked into the active site of PBP2a (pdb code 1vqq). The amino acid...
<p>Left panels show the starting open conformer (blue) that is aligned on the holo structure (grey) ...
<p>The final snapshot of the 5 ns MD trajectory is rendered in white capped stick models. Fitting sp...
<p>Ligands and protein residues involved in the ligand binding are shown as stick. Hydrogen bonds ar...
<p>Inhibitor <b>9</b> (magenta) docked into the active site of PBP2x 5204. The amino acids that form...
<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly f...
<p>Superimposed pre MD simulation and post MD simulation structures of OAA-GTP_cPEPCK and genistein-...
Docking of a flexible ligand to a rigid protein, followed by molecular dynamics (MD) studies to allo...
<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (...
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