<p>Subscripts 1 and 2 indicate different sets of MD simulations. Subscipts 1 and 2 are first and second sets of simulations.</p
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
<p>Structural stability of the HIF-2α protein backbone compared between the simulated systems. For c...
<p>(<b>A</b>) Backbone RMSD of the APE1-DNA complexes. The ordinate is RMSD (nm), and the abscissa i...
<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly f...
<p>RMSF of backbone atoms of AgamOBP1-DEET and AgamOBP1-6MH multiligand complexes.</p
<p>Proteins Cα (A), heavy atoms of NADPH cofactor (B) and substrate cortisone (C) are plotted as fun...
MD Simulation RMSD Plot of C-alpha atoms in proteins and ligands (A) Hesperetin (B) Curcumin (C) Iso...
<p>(A) The backbone atom root mean square deviation (RMSD) for apo, inhibitor bound, apo (truncated)...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
<p>(A) Overall representative structure of the XfOhr-SH (cyan), E51A-XfOhr (orange) and R19A-XfOhr (...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>The solid lines indicate the mean values of groupM (red) and groupL (blue). The dotted lines are ...
<p>A comparison between the RMSF plot for natural structures of proteins, proteins adsorbed onto the...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
<p>Left: GluK2-<i>trans</i> complex; right: GluK2-<i>cis</i> complex. Data obtained from five indepe...
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
<p>Structural stability of the HIF-2α protein backbone compared between the simulated systems. For c...
<p>(<b>A</b>) Backbone RMSD of the APE1-DNA complexes. The ordinate is RMSD (nm), and the abscissa i...
<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly f...
<p>RMSF of backbone atoms of AgamOBP1-DEET and AgamOBP1-6MH multiligand complexes.</p
<p>Proteins Cα (A), heavy atoms of NADPH cofactor (B) and substrate cortisone (C) are plotted as fun...
MD Simulation RMSD Plot of C-alpha atoms in proteins and ligands (A) Hesperetin (B) Curcumin (C) Iso...
<p>(A) The backbone atom root mean square deviation (RMSD) for apo, inhibitor bound, apo (truncated)...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
<p>(A) Overall representative structure of the XfOhr-SH (cyan), E51A-XfOhr (orange) and R19A-XfOhr (...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>The solid lines indicate the mean values of groupM (red) and groupL (blue). The dotted lines are ...
<p>A comparison between the RMSF plot for natural structures of proteins, proteins adsorbed onto the...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
<p>Left: GluK2-<i>trans</i> complex; right: GluK2-<i>cis</i> complex. Data obtained from five indepe...
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
<p>Structural stability of the HIF-2α protein backbone compared between the simulated systems. For c...
<p>(<b>A</b>) Backbone RMSD of the APE1-DNA complexes. The ordinate is RMSD (nm), and the abscissa i...
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