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Modeling Protein-Ligand Binding by Mining Minima
We present the first application of the mining minima algorithm to protein-small molecule binding. This end-point approach use an empirical force field and implicit solvent models, treats the protein binding-site as fully flexible and estimates free energies as sums over local energy wells. The calc...
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| Hlavní autoři: | , , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2010
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3359898/ https://ncbi.nlm.nih.gov/pubmed/22639555 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100245n |
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