<p>Deprotonation free energies evaluated during the equal-molar VMMS simulations of the model compounds.</p
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
We have investigated the feasibility of predicting free energy differences between a manifold of mol...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
<p>The molar fractions of deprotonated states during the VMMS–1 simulations of the heptapeptide.</p
<p>The molar fractions of deprotonated states for the 9 ionizable groups of EPG during the VMMS–1 si...
<p>The PME and IPS results are shown as solid and dashed lines, respectively. The cutoff results are...
<p>The titration curves of the model compounds obtained from the VMMS simulations.</p
A computationally efficient classical molecular simulation technique is derived for ranking the p<i>...
[eng] Simplified versions of CBS-QB3 model chemistry were used to calculate the free energies of 36 ...
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>The total energies of S188V-3CP and DehE-3CP during 10,000-ps simulations.</p
The MM-GBSA binding free energies (kcal/mol) of three different VDR and CYP24A1 models.</p
Derivatives of free energy differences have been calculated by molecular dynamics techniques. The sy...
Supporting data for Free Energy Differences from Molecular Simulations: Exact Confidence Intervals f...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
We have investigated the feasibility of predicting free energy differences between a manifold of mol...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
<p>The molar fractions of deprotonated states during the VMMS–1 simulations of the heptapeptide.</p
<p>The molar fractions of deprotonated states for the 9 ionizable groups of EPG during the VMMS–1 si...
<p>The PME and IPS results are shown as solid and dashed lines, respectively. The cutoff results are...
<p>The titration curves of the model compounds obtained from the VMMS simulations.</p
A computationally efficient classical molecular simulation technique is derived for ranking the p<i>...
[eng] Simplified versions of CBS-QB3 model chemistry were used to calculate the free energies of 36 ...
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>The total energies of S188V-3CP and DehE-3CP during 10,000-ps simulations.</p
The MM-GBSA binding free energies (kcal/mol) of three different VDR and CYP24A1 models.</p
Derivatives of free energy differences have been calculated by molecular dynamics techniques. The sy...
Supporting data for Free Energy Differences from Molecular Simulations: Exact Confidence Intervals f...
One common objective of molecular simulations in chemistry and biology is to calcu-late the free ene...
We have investigated the feasibility of predicting free energy differences between a manifold of mol...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
DOI
Add to ORKG