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Standard binding free energies from computer simulations: What is the best strategy?
Accurate prediction of standard binding free energies describing protein:ligand association remains a daunting computational endeavor. This challenge is rooted to a large extent in the considerable changes in conformational, translational and rotational entropies underlying the binding process that...
שמור ב:
| Main Authors: | , , |
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| פורמט: | Artigo |
| שפה: | Inglês |
| יצא לאור: |
2012
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| נושאים: | |
| גישה מקוונת: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3685508/ https://ncbi.nlm.nih.gov/pubmed/23794960 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3008099 |
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