<p>Correlation of binding free energies with inhibitory activities for UA and its analogues.</p
<p>The relationship between binding free energy and pIC<sub>50</sub> of P-CABs at different pH.</p
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
We present an energy function for predicting binding free energies of protein-protein complexes, usi...
<p>Correlation between activity inhibition and IF studies of compounds (1), (2), (3) and (4) on hTS....
<p>Correlation between experimental and calculated with SAAMBE approach data of change in binding fr...
<p>Correlation between activity inhibition and IF studies of compounds (1), (2), (3) and (4) on R163...
<p>Intrinsic parameters of compound binding to five investigated CA isoforms are given within the sh...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
The Pearson correlation coefficients of observed and predicted drug responses (activity area) by QRF...
*<p>Not calculated.</p>†<p>For calculation of the free energy of the receptor, the apo-type structur...
a<p>All energies are in kcal·mol<sup>−1</sup>,</p>b<p>ΔEnergy = Energy<sup>complex</sup>–Energy<sup>...
<p>The top figure shows the variation of the Pearson correlation coefficient (R), computed between t...
*<p>For calculation of the free energy of the receptor, the apo-type structure was used.</p
<p>Correlation coefficients between inhibition rates and triglyceride content.</p
<p>Correlation coefficients of membrane bending and interaction energies in systems A, B and C.</p
<p>The relationship between binding free energy and pIC<sub>50</sub> of P-CABs at different pH.</p
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
We present an energy function for predicting binding free energies of protein-protein complexes, usi...
<p>Correlation between activity inhibition and IF studies of compounds (1), (2), (3) and (4) on hTS....
<p>Correlation between experimental and calculated with SAAMBE approach data of change in binding fr...
<p>Correlation between activity inhibition and IF studies of compounds (1), (2), (3) and (4) on R163...
<p>Intrinsic parameters of compound binding to five investigated CA isoforms are given within the sh...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
The Pearson correlation coefficients of observed and predicted drug responses (activity area) by QRF...
*<p>Not calculated.</p>†<p>For calculation of the free energy of the receptor, the apo-type structur...
a<p>All energies are in kcal·mol<sup>−1</sup>,</p>b<p>ΔEnergy = Energy<sup>complex</sup>–Energy<sup>...
<p>The top figure shows the variation of the Pearson correlation coefficient (R), computed between t...
*<p>For calculation of the free energy of the receptor, the apo-type structure was used.</p
<p>Correlation coefficients between inhibition rates and triglyceride content.</p
<p>Correlation coefficients of membrane bending and interaction energies in systems A, B and C.</p
<p>The relationship between binding free energy and pIC<sub>50</sub> of P-CABs at different pH.</p
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
We present an energy function for predicting binding free energies of protein-protein complexes, usi...
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