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Inclusion of Solvation and Entropy in the Knowledge-based Scoring Function for Protein-ligand Interactions
The effects of solvation and entropy play a critical role in determining the binding free energy in protein-ligand interactions. Despite the good balance between speed and accuracy, no current knowledge-based scoring functions account for the effects of solvation and configurational entropy explicit...
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Main Authors: | , |
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Formato: | Artigo |
Idioma: | Inglês |
Publicado em: |
2010
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Assuntos: | |
Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3199178/ https://ncbi.nlm.nih.gov/pubmed/20088605 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci9002987 |
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