Polarizable Empirical Force Field for Hexopyranose Monosaccharides Based on the Classical Drude Oscillator

[Image: see text] A polarizable empirical force field based on the classical Drude oscillator is presented for the hexopyranose form of selected monosaccharides. Parameter optimization targeted quantum mechanical (QM) dipole moments, solute–water interaction energies, vibrational frequencies, and co...

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Detalles Bibliográficos
Autores principales: Patel, Dhilon S., He, Xibing, MacKerell, Alexander D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4143499/
https://www.ncbi.nlm.nih.gov/pubmed/24564643
http://dx.doi.org/10.1021/jp412696m

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4143499/
https://www.ncbi.nlm.nih.gov/pubmed/24564643
http://dx.doi.org/10.1021/jp412696m

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