<p>(a) AgamOBP1 chain A in complex with DEET and 6-MH, and in the absence of ligand; (b) similarly for chain B. Subscripts 1 and 2 indicate different sets of MD simulations.</p
<p>Time dependencies of the weighted root-mean-square deviations (wRMSDs) for the backbone atoms of ...
<p>(a–b). Root-mean-square deviations (RMSD) of the backbone atoms for two independent MD simulation...
<p>The time dependence of the root mean square deviations (RMSDs) of Cα atoms of Tat/CycT1/CDK9 (lef...
<p>Subscripts 1 and 2 indicate different sets of MD simulations. Subscipts 1 and 2 are first and sec...
<p>RMSF of backbone atoms of AgamOBP1-DEET and AgamOBP1-6MH multiligand complexes.</p
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
<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>Structure snapshots (one structure for 2-ns interval) of the first MD simulations respectively fo...
<p>(<b>A</b>) RMSD of the backbone atoms and (<b>B</b>) Rg plots of PEPI1-<i>LRP6</i> (green), PEPI2...
<p>A. Plot of root mean square deviation (RMSD) of model 1L P<sub>core</sub> Cα atoms versus simulat...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
MD Simulation RMSD Plot of C-alpha atoms in proteins and ligands (A) Hesperetin (B) Curcumin (C) Iso...
<p>(A) RMSD profile of Nbp35-Cfd1 complex for all-atoms (red), backbone atoms (blue) and side chain ...
<p>Time dependencies of the weighted root-mean-square deviations (wRMSDs) for the backbone atoms of ...
<p>(a–b). Root-mean-square deviations (RMSD) of the backbone atoms for two independent MD simulation...
<p>The time dependence of the root mean square deviations (RMSDs) of Cα atoms of Tat/CycT1/CDK9 (lef...
<p>Subscripts 1 and 2 indicate different sets of MD simulations. Subscipts 1 and 2 are first and sec...
<p>RMSF of backbone atoms of AgamOBP1-DEET and AgamOBP1-6MH multiligand complexes.</p
<p>Relative positions of ligands at the start and end of the MD simulations (100 ns). (a) AgamOBP1-D...
<p>(A) is the D1-D2 domain, (B) the D3 domain and (C) heavy atoms of the ligands. The initial confor...
<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>Structure snapshots (one structure for 2-ns interval) of the first MD simulations respectively fo...
<p>(<b>A</b>) RMSD of the backbone atoms and (<b>B</b>) Rg plots of PEPI1-<i>LRP6</i> (green), PEPI2...
<p>A. Plot of root mean square deviation (RMSD) of model 1L P<sub>core</sub> Cα atoms versus simulat...
<p>For the complexes, the corresponding ligand RMSD-values are depicted as green curves.</p
MD Simulation RMSD Plot of C-alpha atoms in proteins and ligands (A) Hesperetin (B) Curcumin (C) Iso...
<p>(A) RMSD profile of Nbp35-Cfd1 complex for all-atoms (red), backbone atoms (blue) and side chain ...
<p>Time dependencies of the weighted root-mean-square deviations (wRMSDs) for the backbone atoms of ...
<p>(a–b). Root-mean-square deviations (RMSD) of the backbone atoms for two independent MD simulation...
<p>The time dependence of the root mean square deviations (RMSDs) of Cα atoms of Tat/CycT1/CDK9 (lef...
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