A model for describing the thermodynamics of multivalent host-guest interactions at interfaces

Jurriaan Huskens, A. Mulder, T. Auletta, C.A. Nijhuis, M.J.W. Ludden, David Reinhoudt

Research output: Contribution to journalArticleAcademicpeer-review

187 Citations (Scopus)

Abstract

A model has been described for interpreting the binding of multivalent molecules to interface-immobilized monovalent receptors through multiple, independent interactions. It is based on the concept of effective concentration, Ceff, which has been developed before for multivalent binding in solution and which incorporates effects of lengths and flexibilities of linkers between interacting sites. The model assumes: (i) the interactions are independent, (ii) the maximum number of interactions, pmax, is known, (iii) Ceff is estimated from (simple) molecular models. Simulations of the thermodynamics and kinetics of multivalent host-guest binding to interfaces have been discussed, and competition with a monovalent competitor in solution has been incorporated as well. The model was successfully used to describe the binding of a divalent guest to self-assembled monolayers of a cyclodextrin host. The adsorption data of more complex guest-functionalized dendrimers, for which pmax was not known beforehand, was interpreted as well. Finally, it has been shown that the model can aid to deconvolute contributions of multivalency and cooperativity to stability enhancements observed for the adsorption of multivalent molecules to interfaces.
Original languageUndefined
Pages (from-to)6784-6797
Number of pages14
JournalJournal of the American Chemical Society
Volume126
Issue number21
DOIs
Publication statusPublished - 2004

Keywords

  • IR-49536
  • METIS-222115

Cite this

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title = "A model for describing the thermodynamics of multivalent host-guest interactions at interfaces",
abstract = "A model has been described for interpreting the binding of multivalent molecules to interface-immobilized monovalent receptors through multiple, independent interactions. It is based on the concept of effective concentration, Ceff, which has been developed before for multivalent binding in solution and which incorporates effects of lengths and flexibilities of linkers between interacting sites. The model assumes: (i) the interactions are independent, (ii) the maximum number of interactions, pmax, is known, (iii) Ceff is estimated from (simple) molecular models. Simulations of the thermodynamics and kinetics of multivalent host-guest binding to interfaces have been discussed, and competition with a monovalent competitor in solution has been incorporated as well. The model was successfully used to describe the binding of a divalent guest to self-assembled monolayers of a cyclodextrin host. The adsorption data of more complex guest-functionalized dendrimers, for which pmax was not known beforehand, was interpreted as well. Finally, it has been shown that the model can aid to deconvolute contributions of multivalency and cooperativity to stability enhancements observed for the adsorption of multivalent molecules to interfaces.",
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author = "Jurriaan Huskens and A. Mulder and T. Auletta and C.A. Nijhuis and M.J.W. Ludden and David Reinhoudt",
year = "2004",
doi = "10.1021/ja049085k",
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A model for describing the thermodynamics of multivalent host-guest interactions at interfaces. / Huskens, Jurriaan; Mulder, A.; Auletta, T.; Nijhuis, C.A.; Ludden, M.J.W.; Reinhoudt, David.

In: Journal of the American Chemical Society, Vol. 126, No. 21, 2004, p. 6784-6797.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - A model for describing the thermodynamics of multivalent host-guest interactions at interfaces

AU - Huskens, Jurriaan

AU - Mulder, A.

AU - Auletta, T.

AU - Nijhuis, C.A.

AU - Ludden, M.J.W.

AU - Reinhoudt, David

PY - 2004

Y1 - 2004

N2 - A model has been described for interpreting the binding of multivalent molecules to interface-immobilized monovalent receptors through multiple, independent interactions. It is based on the concept of effective concentration, Ceff, which has been developed before for multivalent binding in solution and which incorporates effects of lengths and flexibilities of linkers between interacting sites. The model assumes: (i) the interactions are independent, (ii) the maximum number of interactions, pmax, is known, (iii) Ceff is estimated from (simple) molecular models. Simulations of the thermodynamics and kinetics of multivalent host-guest binding to interfaces have been discussed, and competition with a monovalent competitor in solution has been incorporated as well. The model was successfully used to describe the binding of a divalent guest to self-assembled monolayers of a cyclodextrin host. The adsorption data of more complex guest-functionalized dendrimers, for which pmax was not known beforehand, was interpreted as well. Finally, it has been shown that the model can aid to deconvolute contributions of multivalency and cooperativity to stability enhancements observed for the adsorption of multivalent molecules to interfaces.

AB - A model has been described for interpreting the binding of multivalent molecules to interface-immobilized monovalent receptors through multiple, independent interactions. It is based on the concept of effective concentration, Ceff, which has been developed before for multivalent binding in solution and which incorporates effects of lengths and flexibilities of linkers between interacting sites. The model assumes: (i) the interactions are independent, (ii) the maximum number of interactions, pmax, is known, (iii) Ceff is estimated from (simple) molecular models. Simulations of the thermodynamics and kinetics of multivalent host-guest binding to interfaces have been discussed, and competition with a monovalent competitor in solution has been incorporated as well. The model was successfully used to describe the binding of a divalent guest to self-assembled monolayers of a cyclodextrin host. The adsorption data of more complex guest-functionalized dendrimers, for which pmax was not known beforehand, was interpreted as well. Finally, it has been shown that the model can aid to deconvolute contributions of multivalency and cooperativity to stability enhancements observed for the adsorption of multivalent molecules to interfaces.

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DO - 10.1021/ja049085k

M3 - Article

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SP - 6784

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JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

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