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Int. J. Environ. Res. Public Health 2006, 3(2), 202-208; doi:10.3390/ijerph2006030024
Article

Molecular Modeling Studies of the Binding Characteristics of Phosphates to Sevelamer Hydrochloride – Assessing a Novel Technique to Reduce Phosphates Contamination

1,* , 2, 3, 2, 4 and 3
Received: 6 February 2006; Accepted: 2 June 2006 / Published: 30 June 2006
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Abstract: Recent advances in the use of polymeric materials for the remediation of phosphate from aqueous systems, including biological environments, have prompted the use of computational techniques to determine which methods are feasible to model such complex systems and to model the mechanism of binding action. In particular, Sevelamer Hydrochloride (Renagel®) is used as our model polymer. A relatively simple system is constructed with a dimer of Sevelamer Hydrochloride and four phosphate ions used for capture. This work reports on molecular dynamics and Monte Carlo simulations used to determine average structure, and points of intermolecular interaction, and calculate changes in volume after the successful capture of phosphate in our model. Our resulting volume changes are of the order of 20-25%, in comparison to experimental swelling measurements on similar systems, which have an average swelling of 50-60% in aqueous media.
Keywords: Molecular modeling; Renagel; Sevelamer Hydrochloride Molecular modeling; Renagel; Sevelamer Hydrochloride
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Parker, R.; Odukale, A.A.; Fisher, D.; Batich, C.; Ross, E.; Edwards, J. Molecular Modeling Studies of the Binding Characteristics of Phosphates to Sevelamer Hydrochloride – Assessing a Novel Technique to Reduce Phosphates Contamination. Int. J. Environ. Res. Public Health 2006, 3, 202-208.

AMA Style

Parker R, Odukale AA, Fisher D, Batich C, Ross E, Edwards J. Molecular Modeling Studies of the Binding Characteristics of Phosphates to Sevelamer Hydrochloride – Assessing a Novel Technique to Reduce Phosphates Contamination. International Journal of Environmental Research and Public Health. 2006; 3(2):202-208.

Chicago/Turabian Style

Parker, R.; Odukale, A. A.; Fisher, D.; Batich, C.; Ross, E.; Edwards, J. 2006. "Molecular Modeling Studies of the Binding Characteristics of Phosphates to Sevelamer Hydrochloride – Assessing a Novel Technique to Reduce Phosphates Contamination." Int. J. Environ. Res. Public Health 3, no. 2: 202-208.



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