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Prediction of SAMPL3 Host-Guest Binding Affinities: Evaluating the Accuracy of Generalized Force-Fields

We used the second-generation mining minima method (M2) to compute the binding affinities of the novel host-guest complexes in the SAMPL3 blind prediction challenge. The predictions were in poor agreement with experiment, and we conjectured that much of the error might derive from the force field, C...

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Detalhes bibliográficos
Main Authors: Muddana, Hari S., Gilson, Michael K.
Formato: Artigo
Idioma:Inglês
Publicado em: 2012
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3383906/
https://ncbi.nlm.nih.gov/pubmed/22274835
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-012-9544-3
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