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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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Detalles Bibliográficos
Main Authors: Chen, Wei, Gilson, Michael K., Webb, Simon P., Potter, Michael J.
Formato: Artigo
Idioma:Inglês
Publicado: 2010
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Acceso en liña: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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