Multiscale Biophysical Modeling for the Rational Design and Cellular Targeting of Bioparticles

Advancements in nano-biotechnology are revolutionizing the way we design and deploy bioparticles for therapeutic and diagnostic applications. However, the complexity of biological interfaces and the diversity of nanomaterial architectures present significant challenges to establishing precise, predictive rules for their behavior within biological systems. This Research Topic explores the integration of high-performance, scalable computational simulations, spanning atomistic molecular dynamics, coarse-grained modeling, and continuum approaches, with rigorous experimental biophysical assays to address these challenges head-on.We invite original research and comprehensive reviews that detail how state-of-the-art simulation methods can provide fundamental insights into the structure, mechanics, and dynamics of bioparticles such as nanogels, liposomes, and DNA assemblies. Submissions that demonstrate how in-silico parameter sweeps, guided by high-throughput experimental validation, can uncover the principles governing membrane binding, deformation, and uptake kinetics are particularly welcome. By leveraging continuous feedback between computational predictions and experimental outcomes, this collection aims to move nanoparticle development beyond empirical trial-and-error, fostering a paradigm of rational, physics-based engineering.Key areas of interest include, but are not limited to:• Multiscale modeling of bioparticle interactions with biological membranes• Experimental strategies for validating computational predictions• Quantitative studies on the kinetics of membrane binding, deformation, and internalization• Development of predictive design principles for bioparticles in drug delivery and diagnostics• Integration of modeling and analysis pipelines in translational bioengineering effortsThis Topic is especially relevant to the Nano-biotechnology section’s mission of advancing nanoscale tools for biological applications and bridges to the Biomaterials and Biomechanics sections by highlighting particle mechanics and membrane physics. It also supports the journal’s focus on translational bioengineering by promoting end-to-end, design-to-application research pipelines. We look forward to contributions that build towards a rigorous, predictive, and application-driven science of bioparticles. Topic editors: Samaneh Farokhirad, Fatemeh Ahmadpoor, Hsiu-Yu Yu Source: https://www.frontiersin.org/research-topics/76251/multiscale-biophysical-modeling-for-the-rational-design-and-cellular-targeting-of-bioparticles