Research Overview
SMIL is an interdisciplinary research group who studies diverse problems in the areas of soft matter, soft interfaces, and transport phenomena using development of multiscale modeling and novel simulation methods.
We are particularly interested in fundamental understanding of the structure and dynamics of functional nanomaterials including macromolecules, surfactant, and nanoparticles in suspension or adsorbed at soft surfaces such as fluid-fluid interfaces and cell surfaces.
Research Area
Rational Design and Cellular Targeting of Bioparticles
Introduction
For most drugs to be therapeutically active, they must go inside the tumor cell. NP carrying drug payloads can be used to facilitate the drug delivery so that they attach the tumor cell and get carried inside. To this end, we need to get an enhanced understanding of the design and optimization of functionalized bioparticles for enhanced delivery and hopefully for the management or treatment of diseases. Targeted drug delivery is inherently a complex and multiscale problem; an extensive range of length and time scales are essential to the hydrodynamic and microscopic molecular interactions mediating NP motion in blood flow and their binding to and endocytosis by the cell surface. Therefore it is difficult to investigate those processes through scale-specific techniques.
Our Research
The primary goal of this research is to integrate the rapidly increasing but still fragmented experimental observations on various targeted cell interactions with nanoparticles, possessing a range of stiffnesses and surface charges into a broad, rigorous, and unified knowledge framework. State of the art in the targeted drug delivery field is such that the paired roles of NP and cellular electromechanical properties in cell accessibility and endocytosis of nanoparticles remain poorly defined. We use a physiologically sound, computationally tractable predictive multiscale modeling combined with experimental and theoretical studies to explore the fundamental mechanics and electromechanics issues that underlie the endocytosis pathway of nanoparticles during the various stages of interactions with targeted cells. The problems under study play critical roles in cell interactions with nanomaterials with applications to nanotoxicity and targeted drug delivery and are also of fundamental interest to biomechanics and mechanobiology of cells.
ADHESION & SELF-ASSEMBLY of FLEXIBLE NANOFILAMENTS on BIOLOGICAL MEMBRANES
Introduction
Biological membranes are constantly in contact with various filamentous soft nanostructures that either reside on their surface or are being transported between the cell and its environment. In particular, viral infections are determined by the interaction of viruses (such as filovirus) with cell membranes, membrane protein organization (such as cytoskeletal proteins and actin filament bundles) has been proposed to influence the mechanical properties of lipid membranes, and the adhesion and uptake of filamentous nanoparticles influence their delivery yield. Filoviruses including Ebola and Marburg viruses can be characterized as flexible nanofilaments. Their life cycle encompasses a series of distinct stages that commence with their attachment to a specific receptor on the host cellās surface and culminate in their assembly and budding within the cell. Similar to filoviruses, cell interactions with microtubules, actin filament bundles, soft nanofibers and other soft filamentous nanostructures usually encompass both attachment and self-assembly stages. Yet, quantitative studies on the attachment and assembly of these flexible structures in the context of filament-membrane interaction have been scarce.
Our Research
The goal of this research is to understand the interaction between flexible nanofilaments and biological membranes. Leveraging complementary computational and theoretical models based on widely accepted experimental data, the project aims to investigate the specific roles of nanofilament shape and mechanics, cell membrane mechanics and electromechanics, and nanofilament crowding density on the resulting configurations and emergent behavior of the nanofilaments. This project will help address the societal needs to understand biophysical principles that govern the attachment and assembly of filoviruses and flexible nanofilaments onto the living cells and contribute insights on how proteins such as BAR family proteins and myosin motors influence the interplay of the actin filaments and cell membrane.
Interfacial Transport Phenomena
Introduction
Emulsions are ubiquitous in a wide range of technological applications, ranging from targeted drug delivery to enhanced oil recovery. Over the last several decades, significant research has been directed toward a fundamental understanding of emulsion behavior and stability. Analogous to molecular surfactants and amphiphiles, the adsorption of particles at the fluid-fluid interfaces can enhance the stability of emulsion droplets. While the majority of studies have predicted the behavior of surface heterogeneities of hard particles, few works have been conducted to quantify the influence of rheological and mechanical structures of particles on the rheology and stability of fluid interfaces and in a concentration-dependent manner.
Our Research
A major goal of this research is to advance the understanding of the effect of mechanical stiffness and architecture of soft-swollen micron/nano-sized particles on emulsion stability and efficiency and how tuning the physicochemical structures of these surface-active particles can control the fluid interfacial behavior. We use a multiscale computational framework by combining classical molecular simulation techniques with computational fluid dynamics methods. The results of this project are likely to impact a wide range of technological applications, ranging from targeted drugs delivery, enhanced oil recovery to next-generation personal care products.
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——————————————————————————————————————————————————————————Call for Papers: Special Issue “Multiscale Modeling and Analysis in Computational Biology and Biophysics” for Mathematics (ISSN 2227-7390, Impact Factor 2.3 ):
The importance of multiscale modeling and analysis is particularly evident in biomedicine, where symptoms appear at the tissue, organ, and body levels. Despite this, medical treatments often focus on specific molecules or single organs without considering critical interactions between cells, tissues, and organs. This Special Issue for mathematical biology aims to better understand these multiscale interactions to inform medical science and improve therapeutic interventions. Both reviews and research papers are welcome.
SMIL 