<p>The molar fractions of deprotonated states during the VMMS–1 simulations of the heptapeptide.</p
<p>States of aggregation as a function of simulation time for the systems of (a) three peptides and ...
A series of three molecular dynamics simulations at 300 K in explicit solvent environments of chloro...
(A) Quantitative assessment of hydrogen bond formation over DMD simulation. (B) Analysis of free pep...
<p>The molar fractions of deprotonated states for the 9 ionizable groups of EPG during the VMMS–1 si...
<p>pH values are labeled in each panel. All states have an initial molar fraction of 0.125.</p
<p>Deprotonation free energies evaluated during the equal-molar VMMS simulations of the model compou...
<p>pKa of the ionizable residues in the heptapeptide from the VMMS simulations and other studies.</p
<p>The titration curves of the model compounds obtained from the VMMS simulations.</p
<p>The CID-MS results of the deprotonated ions [M – H]<sup>−</sup> for compounds 1–6.</p
<p>(A) The root-mean-square deviation (RMSD) for C<sub>α</sub> atoms of the protein (B) Potential en...
<p>The total energies of S188V-3CP and DehE-3CP during 10,000-ps simulations.</p
The gas-phase acidities (GAs) of six tripeptides (GlyGlyGly, GlyAlaGly, AlaGlyAla, AlaAlaAla, AibAib...
<p>The PME and IPS results are shown as solid and dashed lines, respectively. The cutoff results are...
(A) Intermolecular β-sheets and (B) helices. Different colors mean the results obtained from six dif...
<p>The pKa of K66 and conformational properties of SNase Δ+PHS/V66K during the VMMS simulation.</p
<p>States of aggregation as a function of simulation time for the systems of (a) three peptides and ...
A series of three molecular dynamics simulations at 300 K in explicit solvent environments of chloro...
(A) Quantitative assessment of hydrogen bond formation over DMD simulation. (B) Analysis of free pep...
<p>The molar fractions of deprotonated states for the 9 ionizable groups of EPG during the VMMS–1 si...
<p>pH values are labeled in each panel. All states have an initial molar fraction of 0.125.</p
<p>Deprotonation free energies evaluated during the equal-molar VMMS simulations of the model compou...
<p>pKa of the ionizable residues in the heptapeptide from the VMMS simulations and other studies.</p
<p>The titration curves of the model compounds obtained from the VMMS simulations.</p
<p>The CID-MS results of the deprotonated ions [M – H]<sup>−</sup> for compounds 1–6.</p
<p>(A) The root-mean-square deviation (RMSD) for C<sub>α</sub> atoms of the protein (B) Potential en...
<p>The total energies of S188V-3CP and DehE-3CP during 10,000-ps simulations.</p
The gas-phase acidities (GAs) of six tripeptides (GlyGlyGly, GlyAlaGly, AlaGlyAla, AlaAlaAla, AibAib...
<p>The PME and IPS results are shown as solid and dashed lines, respectively. The cutoff results are...
(A) Intermolecular β-sheets and (B) helices. Different colors mean the results obtained from six dif...
<p>The pKa of K66 and conformational properties of SNase Δ+PHS/V66K during the VMMS simulation.</p
<p>States of aggregation as a function of simulation time for the systems of (a) three peptides and ...
A series of three molecular dynamics simulations at 300 K in explicit solvent environments of chloro...
(A) Quantitative assessment of hydrogen bond formation over DMD simulation. (B) Analysis of free pep...
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