<div><p>(A) During the 10-ns control simulation.</p><p>(B) During the 4-ns TMD simulation.</p><p>Detailed view of residues Arg206, Glu45, Lys46, and Pro269 in the starting structure (C) and in the final conformation from the TMD simulation (D).</p></div
<p>Histograms are normalized (to an area of 1) to fit identical axes. Vertical lines indicate averag...
<p>Snapshots of the unbiased simulation of T:G. a) Two-hydrogen bonds conformation, b) one-hydrogen ...
<p>The normalized frequency of occurring H-bonds over simulation time is shown. The frequency is zer...
<p>(A) Snapshots at 1 ps, 300 ps, 700 ps and 1000 ps. (B) Distances from the O<sup>ε1</sup> and O<su...
<p>Residues involved in hydrogen bonding during the last 6.0 ns of each simulation.</p
<div><p>(A) Estimation of the nonbonded interaction energies between Glu45, Lys46, and Pro269 during...
<p>Tyr714 and Glu658 are not hydrogen bonded in the 1L3S PDB (corresponding to a distance of 6.3 Å) ...
<p>(A) for PBP2x-R61-CES. (B) for PBP2x-A7-CES. Bond 1: Ser396 O - CES O7; Bond 2: Gly350 N - CES O3...
<p>P516: HBs between the <i>α</i>-amino acid group of <i>gluazo</i> and the backbone carbonyl group ...
<p>The occurrence of the E440–N721 hydrogen bond in the five independent simulations of 500 ns for e...
<p>For each S620–N629 C distance (right), the number of hydrogen bonds formed by the N629 side-chain...
<p>A) Representation of the N-terminal binding pockets of HLA-B*2705 presenting pVIPR in non-canonic...
<p>The interatomic distances of six representative bonds were plotted against simulation time, where...
<p>The figure shows the intermolecular H-bonds formed between HCTR1 and NADPH in the final represent...
<p>Columns report the percentage of hydrogen bonds to Glu, pSer, pTyr or sTyr, that are to a given d...
<p>Histograms are normalized (to an area of 1) to fit identical axes. Vertical lines indicate averag...
<p>Snapshots of the unbiased simulation of T:G. a) Two-hydrogen bonds conformation, b) one-hydrogen ...
<p>The normalized frequency of occurring H-bonds over simulation time is shown. The frequency is zer...
<p>(A) Snapshots at 1 ps, 300 ps, 700 ps and 1000 ps. (B) Distances from the O<sup>ε1</sup> and O<su...
<p>Residues involved in hydrogen bonding during the last 6.0 ns of each simulation.</p
<div><p>(A) Estimation of the nonbonded interaction energies between Glu45, Lys46, and Pro269 during...
<p>Tyr714 and Glu658 are not hydrogen bonded in the 1L3S PDB (corresponding to a distance of 6.3 Å) ...
<p>(A) for PBP2x-R61-CES. (B) for PBP2x-A7-CES. Bond 1: Ser396 O - CES O7; Bond 2: Gly350 N - CES O3...
<p>P516: HBs between the <i>α</i>-amino acid group of <i>gluazo</i> and the backbone carbonyl group ...
<p>The occurrence of the E440–N721 hydrogen bond in the five independent simulations of 500 ns for e...
<p>For each S620–N629 C distance (right), the number of hydrogen bonds formed by the N629 side-chain...
<p>A) Representation of the N-terminal binding pockets of HLA-B*2705 presenting pVIPR in non-canonic...
<p>The interatomic distances of six representative bonds were plotted against simulation time, where...
<p>The figure shows the intermolecular H-bonds formed between HCTR1 and NADPH in the final represent...
<p>Columns report the percentage of hydrogen bonds to Glu, pSer, pTyr or sTyr, that are to a given d...
<p>Histograms are normalized (to an area of 1) to fit identical axes. Vertical lines indicate averag...
<p>Snapshots of the unbiased simulation of T:G. a) Two-hydrogen bonds conformation, b) one-hydrogen ...
<p>The normalized frequency of occurring H-bonds over simulation time is shown. The frequency is zer...
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