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Revisiting Free Energy Calculations: A Theoretical Connection to MM/PBSA and Direct Calculation of the Association Free Energy

The prediction of absolute ligand-receptor binding affinities is essential in a wide range of biophysical queries, from the study of protein-protein interactions to structure-based drug design. End-point free energy methods, such as the Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) mo...

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Autors principals: Swanson, Jessica M. J., Henchman, Richard H., McCammon, J. Andrew
Format: Artigo
Idioma:Inglês
Publicat: Biophysical Society 2004
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC1303837/
https://ncbi.nlm.nih.gov/pubmed/14695250
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