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Perspective: Alchemical free energy calculations for drug discovery

Computational techniques see widespread use in pharmaceutical drug discovery, but typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free energy calculations seek to change that by providing rigorous binding free energies from molecular simulations. Given adequate...

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Autors principals: Mobley, David L., Klimovich, Pavel V.
Format: Artigo
Idioma:Inglês
Publicat: American Institute of Physics 2012
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3537745/
https://ncbi.nlm.nih.gov/pubmed/23267463
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4769292
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