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Communication: Simple approach for calculating the binding free energy of a multivalent particle.
Tito, Nicholas B; Angioletti-Uberti, Stefano; Frenkel, Daan.
Afiliação
  • Tito NB; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
  • Angioletti-Uberti S; International Research Centre for Soft Matter, Beijing University of Chemical Technology, Beijing, China.
  • Frenkel D; Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
J Chem Phys ; 144(16): 161101, 2016 Apr 28.
Article em En | MEDLINE | ID: mdl-27131519
We present a simple yet accurate numerical approach to compute the free energy of binding of multivalent objects on a receptor-coated surface. The method correctly accounts for the fact that one ligand can bind to at most one receptor. The numerical approach is based on a saddle-point approximation to the computation of a complex residue. We compare our theory with the powerful Valence-Limited Interaction Theory (VLIT) [P. Varilly et al., J. Chem. Phys. 137, 094108 (2012); S. Angioletti-Uberti et al., ibid. 138, 021102 (2013)] and find excellent agreement in the regime where that theory is expected to work. However, the present approach even works for low receptor/ligand densities, where VLIT breaks down.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2016 Tipo de documento: Article