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Conformational Properties of α- or β-(1→6)-Linked Oligosaccharides: Hamiltonian Replica Exchange MD Simulations and NMR Experiments

[Image: see text] Conformational sampling for a set of 10 α- or β-(1→6)-linked oligosaccharides has been studied using explicit solvent Hamiltonian replica exchange (HREX) simulations and NMR spectroscopy techniques. Validation of the force field and simulation methodology is done by comparing calcu...

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Detalles Bibliográficos
Autores principales:	Patel, Dhilon S., Pendrill, Robert, Mallajosyula, Sairam S., Widmalm, Göran, 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/PMC3979472/ https://www.ncbi.nlm.nih.gov/pubmed/24552401 http://dx.doi.org/10.1021/jp412051v

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