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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Hlavní autoři: Patel, Dhilon S., He, Xibing, MacKerell, Alexander D.
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2014
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4143499/
https://ncbi.nlm.nih.gov/pubmed/24564643
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp412696m
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