Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

Several submissions for the SAMPL4 hydration free energy set were calculated using OpenEye tools, including many that were among the top performing submissions. All of our best submissions used AM1BCC charges and Poisson–Boltzmann solvation. Three submissions used a single conformer for calculating...

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Detalles Bibliográficos
Autores principales: Ellingson, Benjamin A., Geballe, Matthew T., Wlodek, Stanislaw, Bayly, Christopher I., Skillman, A. Geoffrey, Nicholls, Anthony
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4003403/
https://www.ncbi.nlm.nih.gov/pubmed/24633516
http://dx.doi.org/10.1007/s10822-014-9720-8

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4003403/
https://www.ncbi.nlm.nih.gov/pubmed/24633516
http://dx.doi.org/10.1007/s10822-014-9720-8

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