ArticleProceedings of the National Academy of Sciences of the United States of America2010
Computational model for nanocarrier binding to endothelium validated using in vivo, in vitro, and atomic force microscopy experiments.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 65 papers.
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Who cites it
65 citing papers in PubMed.
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- From Single Ligand-Receptor Bond Strength to Collective Avidity: Mechanics-Guided Superselective Nanoparticle Adhesion to Biological Membranes.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Current status and future perspectives of multi-modal bacteria-based cancer therapies.Clinical and translational medicine · 2025Review
- Mechanical regulation of extracellular vesicle activity during tumour progression.Nature biomedical engineering · 2025Review
- Nanomedicines Targeting Metabolic Pathways in the Tumor Microenvironment: Future Perspectives and the Role of AI.Metabolites · 2025Review
- Unnatural Amino Acid Engineering for Intracellular Delivery of Protein Therapeutics.Methods in molecular biology (Clifton, N.J.) · 2024Article
- Synergistic Potential of Nanomedicine in Prostate Cancer Immunotherapy: Breakthroughs and Prospects.International journal of nanomedicine · 2024Review
- Rational nanoparticle design: Optimization using insights from experiments and mathematical models.Journal of controlled release : official journal of the Controlled Release Society · 2023Review
- Monobody adapter for functional antibody display on nanoparticles for adaptable targeted delivery applications.Nature communications · 2022Article
- Targeting vascular inflammation through emerging methods and drug carriers.Advanced drug delivery reviews · 2022Review
- Multiphysics pharmacokinetic model for targeted nanoparticles.Frontiers in medical technology · 2022Article
- Biophysical Considerations in the Rational Design and Cellular Targeting of Flexible Polymeric Nanoparticles.Advanced materials interfaces · 2021Article
- Quantifying and controlling bond multivalency for advanced nanoparticle targeting to cells.Nano convergence · 2021Review
- Nanoplatforms for Targeted Stimuli-Responsive Drug Delivery: A Review of Platform Materials and Stimuli-Responsive Release and Targeting Mechanisms.Nanomaterials (Basel, Switzerland) · 2021Review
- Multiscale modeling of protein membrane interactions for nanoparticle targeting in drug delivery.Current opinion in structural biology · 2020Review
- Assessment of CafA Targeted BAR-Encapsulated Nanoparticles against Oral Biofilms.Pharmaceutics · 2020Article
- Integrating Artificial Intelligence and Nanotechnology for Precision Cancer Medicine.Advanced materials (Deerfield Beach, Fla.) · 2020Review
- Article
- Stiffness can mediate balance between hydrodynamic forces and avidity to impact the targeting of flexible polymeric nanoparticles in flow.Nanoscale · 2019Article
- Nanoparticle transport phenomena in confined flows.Advances in heat transfer · 2019Article
5 more citing papers are in PubMed but not listed here.
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Authors and funding
7 authors.
Funding
Abstract
A computational methodology based on Metropolis Monte Carlo (MC) and the weighted histogram analysis method (WHAM) has been developed to calculate the absolute binding free energy between functionalized nanocarriers (NC) and endothelial cell (EC) surfaces. The calculated NC binding free energy landscapes yield binding affinities that agree quantitatively when directly compared against analogous measurements of specific antibody-coated NCs (100 nm in diameter) to intracellular adhesion molecule-1 (ICAM-1) expressing EC surface in in vitro cell-culture experiments. The effect of antibody surface coverage (σ(s)) of NC on binding simulations reveals a threshold σ(s) value below which the NC binding affinities reduce drastically and drop lower than that of single anti-ICAM-1 molecule to ICAM-1. The model suggests that the dominant effect of changing σ(s) around the threshold is through a change in multivalent interactions; however, the loss in translational and rotational entropies are also important. Consideration of shear flow and glycocalyx does not alter the computed threshold of antibody surface coverage. The computed trend describing the effect of σ(s) on NC binding agrees remarkably well with experimental results of in vivo targeting of the anti-ICAM-1 coated NCs to pulmonary endothelium in mice. Model results are further validated through close agreement between computed NC rupture-force distribution and measured values in atomic force microscopy (AFM) experiments. The three-way quantitative agreement with AFM, in vitro (cell-culture), and in vivo experiments establishes the mechanical, thermodynamic, and physiological consistency of our model. Hence, our computational protocol represents a quantitative and predictive approach for model-driven design and optimization of functionalized nanocarriers in targeted vascular drug delivery.
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