Temporal Multiscale Approach for Nanocarrier Motion with Simultaneous Adhesion and Hydrodynamic Interactions in Targeted Drug Delivery.
Temporal Multiscale Approach for Nanocarrier Motion with Simultaneous Adhesion and Hydrodynamic Interactions in Targeted Drug Delivery.
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DOI：
10.1016/j.jcp.2012.10.026
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发表时间：
2013-07-01
影响因子：
4.1
通讯作者：
Eckmann, D. M.
中科院分区：
文献类型：
--
作者：
Radhakrishnan, R.;Uma, B.;Liu, J.;Ayyaswamy, P. S.;Eckmann, D. M.
关键词：
我们提出了一个波动的流体动力学方法和一个混合的方法相结合的波动的流体动力学与广义朗之万动力学来解决纳米载体的运动时，受到两个流体动力学相互作用和粘合剂相互作用。具体而言，使用这些方法，我们计算在恒定温度下的平衡概率分布以及在静态牛顿流体介质中的热运动的纳米载体的速度自相关函数，当由谐波弹簧力模仿系绳由于一个单一的受体-配体键束缚。我们表明，热均分的平移，旋转和弹簧自由度被保存我们的形式主义，同时解决的性质的流体动力学相关性。此外，我们评估了沿着指定反应坐标的平均力（或自由能密度）的潜力，以促进纳米载体运动的广泛构象采样。我们表明，我们的结果是在很好的协议与分析结果和蒙特卡罗模拟，从而验证了我们的方法。我们提出的框架提供了一个全面的平台，时间多尺度建模的流体动力学和微观相互作用介导的纳米载体运动和粘附在血管靶向药物输送。
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 faciltate 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.
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DOI：
10.1016/j.jconrel.2010.10.025
发表时间：
2011-02-28
期刊：
Journal of controlled release : official journal of the Controlled Release Society
影响因子：
--
作者：
Calderon AJ;Bhowmick T;Leferovich J;Burman B;Pichette B;Muzykantov V;Eckmann DM;Muro S
通讯作者：
Muro S
影响因子：
3.7
作者：
Agrawal, Neeraj J.;Radhakrishnan, Ravi
通讯作者：
Radhakrishnan, Ravi
DOI：
10.1209/epl/i2000-00434-8
发表时间：
2000-11-01
期刊：
EUROPHYSICS LETTERS
影响因子：
--
作者：
Flekkoy, EG;Wagner, G;Feder, J
通讯作者：
Feder, J
影响因子：
4.4
作者：
Espanol, Pep;Zuniga, Ignacio
通讯作者：
Zuniga, Ignacio
影响因子：
1.9
作者：
Hadjiconstantinou, NG;Patera, AT
通讯作者：
Patera, AT