In fluid dynamics, stagnation pressure is the static pressure at a stagnation point in a fluid flow.[1] At a stagnation point the fluid velocity is zero. In an incompressible flow, stagnation pressure is equal to the sum of the free-stream static pressure and the free-stream dynamic pressure.[2]
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A computational throughput for NC optimization may be expected to lead to more than an order of magnitude improvement in tissue targeting efficiency with great rapidity. It is important to emphasize that the development of computational methods bridging relevant molecular dynamics, mesoscale binding interactions and hydrodynamics influencing NC transport and cellular adhesion is essential to access design optimization parameters for NCs used in targeted drug delivery. This is achievable through integration of concepts and technologies from molecular dynamics, Monte Carlo simulations, statistical mechanics, biofluid dynamics, pharmacology, materials science, synthetic chemistry and vascular cell biology. Some of the significant challenges in numerical simulation are: parameters which are unavailable in the literature must be estimated de novo using computational techniques such as molecular dynamics simulation; quantities such as binding affinities require determination of absolute binding free energies. This necessitates extensive sampling over conformational degrees of freedom and determination of various entropy changes upon binding. As an illustrative example, inspired by the framework in Ref. [63], a mesoscale model of NCs functionalized with antibodies which bind to antigens on the EC surface amid fluid flow and glycocalyx interactions has been developed, validated, and the absolute binding free energy has been computed [29,64,65,66]. Specific computational methodology to reveal NC Brownian motion and relevant hydrodynamic interactions have been developed and validated [51,52,53,64,65], and this further expands both time and length scales involved for bridging the transit phase of NC motion in blood flow, subsequent near wall interactions and resultant binding at the target site. Clearly, much more remains to be done in this area. 2ff7e9595c
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