Tuning The Interaction And Morphology Of Biologicaland Inert Surfaces Via Ligand/Polymer Functionalisation:A Theoreticaland Computational Study

In the field of biochemical engineering,there is an increasing focus on synthesizing by mimicking molecular structures found in nature,with the aim to enhance drug delivery.If researchers can create a drug carrier that specifically binds to diseased cells and pathogens without harming healthy cells,highly targeted therapeutic strategies can be developed with greatly reduced toxic side effects.In this regard,accurately recognizing the selectivity of binding between biological entities becomes crucial for achieving effective drug delivery.In recent years,as the field of drug delivery continues to be explored,researchers have recognized the great potential of self-assembled nanostructures as an inexpensive,efficient,and convenient drug carrier in the development of new drug delivery systems.In this paper,we investigate theoretically and computationally the “range-selective” binding of ligands functionalized nanoparticles with receptors on cell surfaces via mediated interactions and the patterning of self-assembly of polymeric surfactants on non-uniform surfaces.The main contents are the following:Firstly,from viruses to nanoparticles,constructs functionalized with multiple ligands display peculiar binding properties that only arise from multivalent effects.Using statistical mechanical modelling,we describe here how multivalency can be exploited to achieve what we dub range selectivity,that is,binding only to targets bearing a number of receptors within a specified range.In other words,this paper provides an insight that may change the way the field is studied in the future: the binding probability does not always increase with the number of receptors,as the old saying goes,“Too far east is west”.We use our model to characterise the region in parameter space where one can expect range selective targeting to occur,and provide experimental support for this phenomenon.Moreover,understanding how surface topology influences the self-assembly of grafted polymers on the surface is clearly of great importance for the field of drug delivery.This paper presents a classical density functional theory model to investigate the self-assembly of polymeric surfactants on curved surfaces and employs dissipative particle dynamics simulations to validate the model.More precisely,this paper uses this model to investigate the thermodynamics of phase separation of a binary mixture of size asymmetric miscible surfactants on cylindrical and spherical surfaces,and observes that phase separation driven by size alone is thermodynamically unfavorable on both cylindrical and spherical surfaces.This paper uses the theory,supplemented by dissipative particle dynamics simulations,to predict pattern formation on a non-uniform surface with regions of positive and negative curvature.Finally,considering that many biological processes are extremely sensitive to variations in control parameters,this paper explores the patterning formed by one-dimensional binary asymmetric miscible and immiscible polymeric surfactants,as well as two-dimensional binary symmetric miscible polymeric surfactants on various sinusoidal oscillating surfaces.In addition,this paper discusses the implications of its findings for a long-standing scientific controversy,namely whether microphase separation can be observed on spherical nanoparticles.This paper provides a potential direction for resolving this contentious research field.