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Path integral method for predicting relative binding affinities of protein-ligand complexes
We present a novel approach for computing biomolecular interaction binding affinities based on a simple path integral solution of the Fokker-Planck equation. Computing the free energy of protein-ligand interactions can expedite structure-based drug design. Traditionally, the problem is seen through...
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| Auteurs principaux: | , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2009
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2671935/ https://ncbi.nlm.nih.gov/pubmed/19275144 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ja807460s |
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