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...
| Main Authors: | , |
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| Format: | Online |
| Language: | English |
| Published: |
MDPI
2012
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3816655/ |