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Statistical Estimation of the Protein-Ligand Binding Free Energy Based On Direct Protein-Ligand Interaction Obtained by Molecular Dynamics Simulation
We have developed a method for estimating protein-ligand binding free energy (ΔG) based on the direct protein-ligand interaction obtained by a molecular dynamics simulation. Using this method, we estimated the ΔG value statistically by the average values of the van der Waals and electrostatic intera...
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| Main Authors: | , |
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| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
MDPI
2012
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| נושאים: | |
| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3816655/ https://ncbi.nlm.nih.gov/pubmed/24281257 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ph5101064 |
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