Energy profiles of the cMD simulations (top). Energy profiles of the sMD simulations (bottom).</p
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
<p>(A) RMSD profile of Nbp35-Cfd1 complex for all-atoms (red), backbone atoms (blue) and side chain ...
Comparison of the simulated energy consumption of the three typical models with the average energy c...
<p>The potential energy and the RMSD of B16, C2, and C5 hexons in 10-ns MD simulation are shown on r...
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>All values are in kcal/mol.</p><p>MM-PBSA Free Energy Components for each models.</p
Power comparison of mSAME (red bars) and GLM (blue bars) for mutation-level simulations.</p
<p>(a) CCR2 and (b) CCR5 plot shows the variation in potential energy throughout the system for a pe...
<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are pl...
Plot of the RMSD as a function of time for the simulations of VvFrsA-pNPA system calculated based on...
(A,B,C) showing parameters used in molecular dynamic simulations in RDEB-I, RDEB-S and DDEB subtypes...
Binding energies of identified compounds and talazoparib (reference compounds) as the result of MMGB...
<p>Three different lines represent data from three representative SMD simulations.</p
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
<p>(A) RMSD profile of Nbp35-Cfd1 complex for all-atoms (red), backbone atoms (blue) and side chain ...
Comparison of the simulated energy consumption of the three typical models with the average energy c...
<p>The potential energy and the RMSD of B16, C2, and C5 hexons in 10-ns MD simulation are shown on r...
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>All values are in kcal/mol.</p><p>MM-PBSA Free Energy Components for each models.</p
Power comparison of mSAME (red bars) and GLM (blue bars) for mutation-level simulations.</p
<p>(a) CCR2 and (b) CCR5 plot shows the variation in potential energy throughout the system for a pe...
<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are pl...
Plot of the RMSD as a function of time for the simulations of VvFrsA-pNPA system calculated based on...
(A,B,C) showing parameters used in molecular dynamic simulations in RDEB-I, RDEB-S and DDEB subtypes...
Binding energies of identified compounds and talazoparib (reference compounds) as the result of MMGB...
<p>Three different lines represent data from three representative SMD simulations.</p
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
<p>(A) RMSD profile of Nbp35-Cfd1 complex for all-atoms (red), backbone atoms (blue) and side chain ...
Comparison of the simulated energy consumption of the three typical models with the average energy c...
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