Temporal multiscale approach for nanocarrier motion with simultaneous adhesion and hydrodynamic interactions in targeted drug delivery

JOURNAL OF COMPUTATIONAL PHYSICS

卷:244

Article

Radhakrishnan, R.¹  Uma, B.^2,3  Liu, J.¹  Ayyaswamy, P. S.²  Eckmann, D. M.^1,3 

[1] Univ Penn, Dept Bioengn, Philadelphia, PA 19104 USA

[2] Univ Penn, Dept Mech Engn & Appl Mech, Philadelphia, PA 19104 USA

[3] Univ Penn, Dept Anesthesiol & Crit Care, Philadelphia, PA 19104 USA

关键词: Multiscale;    Nanocarrier;    Potential of mean force;    Hydrodynamics;    Adhesion;    Fluctuating Hydrodynamics;    Finite element method;   

DOI  :  10.1016/j.jcp.2012.10.026

来源: Elsevier

【 摘 要 】

We present a fluctuating hydrodynamics approach and a hybrid approach combining fluctuating hydrodynamics with generalized Langevin dynamics to resolve the motion of a nanocarrier when subject to both hydrodynamic interactions and adhesive interactions. Specifically, using these approaches, we compute equilibrium probability distributions at constant temperature as well as velocity autocorrelation functions of the nanocarrier subject to thermal motion in a quiescent Newtonian fluid medium, when tethered by a harmonic spring force mimicking a tether due to a single receptor-ligand bond. We demonstrate that the thermal equipartition of translation, rotation, and spring degrees of freedom are preserved by our formalism while simultaneously resolving the nature of the hydrodynamic correlations. Additionally, we evaluate the potential of mean force (or free energy density) along a specified reaction coordinate to facilitate extensive conformational sampling of the nanocarrier motion. We show that our results are in excellent agreement with analytical results and Monte Carlo simulations, thereby validating our methodologies. The frameworks we have presented provide a comprehensive platform for temporal multiscale modeling of hydrodynamic and microscopic interactions mediating nanocarrier motion and adhesion in vascular targeted drug delivery. (C) 2012 Elsevier Inc. All rights reserved.

【 授权许可】

Free