Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination.

Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Research Abstract Details 

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Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Abstract Text:

R Parker,A A Odukale,D Fisher,C Batich,E Ross,J Edwards,

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.

Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Publishing Authors By Initials

R Parker,AA Odukale,D Fisher,C Batich,E Ross,J Edwards,

For similar environmental pollution: water pollution research abstracts see: environmental pollution: water pollution research

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Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: International journal of environmental research an

VOLUME: 3

Page Numbers: 202-8

Journal Abbreviation:

ISSN: 1661-7827

DAY: 3

MONTH: Jun

YEAR: 2006

Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 101238455

Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Keywords Mesh Terms:

KEYWORDS: Water Pollution

MESH TERMS: prevention & control

Chemical & Substance for Abstract: Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination. Information

Substance Name: sevelamer

Registry Number: 182683-00-7

Grant and Affiliation Information for Molecular modeling studies of the binding characteristics of phosphates to sevelamer hydrochloride--assessing a novel technique to reduce phosphates contamination.

AFFILIATION: Department of FAMU/FSU Industrial and Manufacturing Engineering, Tallahassee, FL, USA. rparker@eng.fsu.edu

Country: Switzerland

AGENCY: United States NCRR

GRANT: G12RR03051

ACRONYM: RR

MEDLINETA: Int J Environ Res Public Healt

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