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FreeSolv: A database of experimental and calculated hydration free energies, with input files

This work provides a curated database of experimental and calculated hydration free energies for small neutral molecules in water, along with molecular structures, input files, references, and annotations. We call this the Free Solvation Database, or FreeSolv. Experimental values were taken from pri...

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Detalhes bibliográficos
Main Authors: Mobley, David L., Guthrie, J. Peter
Formato: Artigo
Idioma:Inglês
Publicado em: 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4113415/
https://ncbi.nlm.nih.gov/pubmed/24928188
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-014-9747-x
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