About the Seminar
Toward Virtual Patient Simulations: Modeling Ligand-Functionalized Nanoparticle Dynamics in Targeted Drug Delivery
Toward Virtual Patient Simulations: Modeling Ligand-Functionalized Nanoparticle Dynamics in Targeted Drug Delivery Drug delivery via nanocarriers is a multi-faceted problem that aims at achieving maximum efficacy while minimizing off-target effects. Nanoparticles functionalized with peptides or monoclonal antibodies can selectively bind to overexpressed receptors on targeted cells, enabling precise, site-specific delivery and reduced systemic toxicity. By exploiting tumor-specific biomarkers and microenvironmental cues, drug localization can be significantly improved in malignant tissues. This talk presents an advanced fluid dynamics modeling framework for nanoparticle transport, adhesion, and accumulation under physiologically relevant conditions. It simulates nanoparticle-mediated drug delivery, grounded in the physics of convective transport of a viscous incompressible fluid (blood), coupled with a scalar advection–diffusion equation that governs drug concentration evolution. The model also incorporates several key subcomponents: an experimentally calibrated particle-endothelial adhesion model that accounts for specific ligand-receptor binding kinetics; a friction model that captures the influence of endothelial surface roughness; and a dispersion model describing nanoparticle behavior in near-wall boundary layers, where interactions with the endothelium are most significant. The model is calibrated and validated using a set of carefully controlled microfluidic experiments, designed to replicate physiological flow and receptor expression conditions. Simulations are conducted across a range of nanoparticle diameters, flow velocities, and biochemical parameters, demonstrating the framework’s ability to predict drug transport profiles, adhesion probabilities, and site-specific nanoparticle retention with high fidelity. These models provide quantitative insight into how particles navigate complex vascular networks, interact with the endothelium, and distribute within tumors—ultimately accelerating the development of personalized, precision-based treatments.
In the context of personalized cancer treatment, this computational platform represents an important step toward the development of "virtual patient" models, which are digital replicas of individual patients informed by clinical imaging and histopathology. By simulating patient-specific vascular architectures, receptor expression profiles, and tumor microenvironments, such models can be used to virtually test nanoparticle formulations, optimize dosing strategies, and predict therapeutic response. This approach could revolutionize preclinical drug development and clinical decision-making by facilitating in-silico trials and personalized treatment strategies that are tailored to the unique biological characteristics of each cancer patient.
About the Speaker
Arif Masud
John and Eileen Blumenschein Professor, Civil and Environmental Engineering
University of Illinois Urbana-Champaign
Arif Masud is the John and Eileen Blumenschein Professor of Mechanics and Computations in the Department of Civil and Environmental Engineering, Department of Mechanical Science and Engineering, and the Department of Aerospace Engineering, Grainger College of Engineering, University of Illinois Urbana-Champaign.
He also holds a joint appointment as Professor of Biomedical and Translational Sciences in the Carle-Illinois College of Medicine. Dr. Masud has made fundamental and pioneering contributions to the development of Stabilized and Variational Multiscale Methods for fluid and solid mechanics, residual-based Turbulence models, biofluid dynamics and non-Newtonian fluids, and mixture theory models for coupled chemo-thermo-mechanical problems.