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Implicit ligand theory: Rigorous binding free energies and thermodynamic expectations from molecular docking
A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived. Due to this separation, receptor configurations only need to be sampled once, facilitating the...
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American Institute of Physics
2012
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3460968/ https://ncbi.nlm.nih.gov/pubmed/22979849 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4751284 |
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