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CHARMM Additive All-Atom Force Field for Phosphate and Sulfate Linked to Carbohydrates

Presented is an extension of the CHARMM additive all-atom carbohydrate force field to enable the modeling of phosphate and sulfate linked to carbohydrates. The parameters are developed in a hierarchical fashion using model compounds containing the key atoms in the full carbohydrates. Target data for...

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Bibliografiske detaljer
Main Authors: Mallajosyula, Sairam S., Guvench, Olgun, Hatcher, Elizabeth, MacKerell, Alexander D.
Format: Artigo
Sprog:Inglês
Udgivet: 2011
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3367516/
https://ncbi.nlm.nih.gov/pubmed/22685386
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200792v
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