title: Nanocarrier-Cell Surface Adhesive and Hydrodynamic Interactions: Ligand-Receptor Bond Sensitivity Study.
abstract: A hybrid approach combining fluctuating hydrodynamics with generalized Langevin dynamics is employed to study the motion of a neutrally buoyant nanocarrier in an incompressible Newtonian stationary fluid medium. Both hydrodynamic interactions and adhesive interactions are included, as are different receptor-ligand bond constants relevant to medical applications. A direct numerical simulation adopting an arbitrary Lagrangian-Eulerian based finite element method is employed for the simulation. The flow around the particle and its motion are fully resolved. The temperatures of the particle associated with the various degrees of freedom satisfy the equipartition theorem. The potential of mean force (or free energy density) along a specified reaction coordinate for the harmonic (spring) interactions between the antibody and antigen is evaluated for two different bond constants. The numerical evaluations show excellent comparison with analytical results. This temporal multiscale modeling of hydrodynamic and microscopic interactions mediating nanocarrier motion and adhesion has important implications for designing nanocarriers for vascular targeted drug delivery.
authors.affiliation: Department of Anesthesiology and Critical Care , University of Pennsylvania , Philadelphia, PA 19104 e-mail:  umab@seas.upenn.edu.
authors.forename: B
authors.initials: B
authors.lastname: Uma
authors.forename: R
authors.initials: R
authors.lastname: Radhakrishnan
authors.forename: D M
authors.initials: DM
authors.lastname: Eckmann
authors.forename: P S
authors.initials: PS
authors.lastname: Ayyaswamy
keywords: fluctuating hydrodynamics; generalized Langevin dynamics; hybrid numerical simulation; ligand–receptor interaction; nanocarrier motion; targeted drug delivery
references.citation: J Phys Chem C Nanomater Interfaces. 2007 Nov 1;111(43):15848-15856
references.pmid: 19081797
references.citation: J Heat Transfer. 2013 Jan 1;135(1):
references.pmid: 23814315
references.citation: Phys Rev Lett. 1993 Mar 1;70(9):1339-1342
references.pmid: 10054351
references.citation: J Chem Phys. 2011 Sep 21;135(11):114104
references.pmid: 21950847
references.citation: Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Oct;64(4 Pt 2):046115
references.pmid: 11690098
references.citation: Biophys J. 2002 Oct;83(4):2270-9
references.pmid: 12324444
references.citation: Int J Micronano Scale Transp. 2012 Jun 1;3(1-2):13-20
references.pmid: 23950764
references.citation: Proc Natl Acad Sci U S A. 2010 Sep 21;107(38):16530-5
references.pmid: 20823256
references.citation: J Chem Phys. 2009 Dec 28;131(24):244117
references.pmid: 20059064
references.citation: Curr Drug Metab. 2012 Jan;13(1):70-81
references.pmid: 22292809
references.citation: J Comput Phys. 2013 Jul 1;244:252-263
references.pmid: 23853388
references.citation: Phys Fluids (1994). 2011 Jul;23(7):73602-7360215
references.pmid: 21918592
references.citation: J Biol Chem. 2003 Mar 21;278(12):10556-61
references.pmid: 12522146
references.citation: Biophys J. 1996 Jul;71(1):466-78
references.pmid: 8804629
references.citation: Biorheology. 2009;46(4):323-41
references.pmid: 19721193
references.citation: IUBMB Life. 2011 Aug;63(8):640-7
references.pmid: 21721099
references.citation: Biophys J. 1984 Jun;45(6):1051-64
references.pmid: 6743742
references.citation: Biophys J. 2011 Jul 20;101(2):319-26
references.pmid: 21767483
references.citation: J Control Release. 2011 Feb 28;150(1):37-44
references.pmid: 21047540
references.citation: Phys Rev E Stat Nonlin Soft Matter Phys. 2009 Mar;79(3 Pt 1):031401
references.pmid: 19391938
references.citation: J Chem Phys. 2009 Oct 28;131(16):164106
references.pmid: 19894926
references.citation: Mol Phys. 2012;110(11-12):1057-1067
references.pmid: 22865935