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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
1 Department of FAMU/FSU Industrial and Manufacturing Engineering, Tallahassee, FL, USA 2 Department of Materials Science and Engineering University of Florida, Gainesville, FL, USA 3 Department of Chemistry Florida A&M University, Tallahassee, FL, USA 4 Department of Nephrology University of Florida, Gainesville, FL, USA
* Author to whom correspondence should be addressed.
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.

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Int. J. Environ. Res. Public Health EISSN 1660-4601 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert