<p>For each simulation, the heavy-atom RMSDs for the EL4 and IL2 loops and the entire protein with respect to the target crystal structure are shown. (<b>A</b>) Results for the TMD<sub>O→I</sub> simulation. (<b>B</b>) Results for the TMD<sub>I→O</sub> simulation.</p
<p><sup>a</sup> The values exclude data points from the first 1 ns of each simulation and used every...
<p>We generated samples for each loop. The mean value of the minimum RMSD of the loops (-axis) is ...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>Partial RMSD evaluated after structure alignment over the backbone atoms of protein core residues...
<p>The histogram shows the heavy atom RMSD values of 381 protein structures. obtained at the highest...
<p>Proteins Cα (A), heavy atoms of NADPH cofactor (B) and substrate cortisone (C) are plotted as fun...
<p>Left: GluK2-<i>trans</i> complex; right: GluK2-<i>cis</i> complex. Data obtained from five indepe...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
<p>RMSD values of all backbone atoms with respect to the corresponding starting structures for the C...
MD Simulation RMSD Plot of C-alpha atoms in proteins and ligands (A) Hesperetin (B) Curcumin (C) Iso...
<p>A) Average of the backbone RMSD (without loops) of ten opening ED simulations. The open crystal s...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
<p>The RMSD was calculated over the whole simulation process to check the stability of the unmodifie...
<p>RMSD values of the backbone atoms relative to the initial minimized structures as functions of si...
<p>Gray line: RMSD evaluated along the 250 ns of the MD-XR trajectory. Orange: RMSD evaluated along ...
<p><sup>a</sup> The values exclude data points from the first 1 ns of each simulation and used every...
<p>We generated samples for each loop. The mean value of the minimum RMSD of the loops (-axis) is ...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>Partial RMSD evaluated after structure alignment over the backbone atoms of protein core residues...
<p>The histogram shows the heavy atom RMSD values of 381 protein structures. obtained at the highest...
<p>Proteins Cα (A), heavy atoms of NADPH cofactor (B) and substrate cortisone (C) are plotted as fun...
<p>Left: GluK2-<i>trans</i> complex; right: GluK2-<i>cis</i> complex. Data obtained from five indepe...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
<p>RMSD values of all backbone atoms with respect to the corresponding starting structures for the C...
MD Simulation RMSD Plot of C-alpha atoms in proteins and ligands (A) Hesperetin (B) Curcumin (C) Iso...
<p>A) Average of the backbone RMSD (without loops) of ten opening ED simulations. The open crystal s...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
<p>The RMSD was calculated over the whole simulation process to check the stability of the unmodifie...
<p>RMSD values of the backbone atoms relative to the initial minimized structures as functions of si...
<p>Gray line: RMSD evaluated along the 250 ns of the MD-XR trajectory. Orange: RMSD evaluated along ...
<p><sup>a</sup> The values exclude data points from the first 1 ns of each simulation and used every...
<p>We generated samples for each loop. The mean value of the minimum RMSD of the loops (-axis) is ...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
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