Physical principles at bio-nano interfaces with active matter

Active matter is characterized by out-of-equilibrium behaviors,offering an attractive,alternative route for revolutionizing disease diagnostics and therapy.A better understanding of how active matter interacts with cell membranes is critical to elucidating the underlying physical mechanisms and broadening the potential biomedical applications.This review provides a conceptual framework on the physiochemical mechanisms underlying active matter-biomembrane interactions.We briefly introduce the physical models of active matter and lipid membranes,and summarize the typical phenomena emerging from various active matter,including artificial active particles,cellular cytoskeletons,bacteria,and membrane proteins.Moreover,the remaining challenges and future perspectives of such non-equilibrium systems in living organisms are discussed.The findings and fundamental principles discussed in this review shed light on the rational design of activity-mediated cellular interaction,and could trigger better strategies to design and develop novel functional systems and materials toward advantageous biomedical applications.

Molecular Simulations in Macromolecular Science

Molecular simulations are now an essential part of modern chemistry and physics,especially for the investigation of macromolecules.They have evolved into mature approaches that can be used effectively to understand the structure-to-property relationships of diverse macromolecular systems.In this article,we provide a tutorial on molecular simulations,focusing on the technical and practical aspects.Several prominent and classical simulation methods and software are introduced.The applications of molecular simulations in various directions of macromolecular science are thenfeatured by representative systems,including self-assembly,crystallization,chemical reaction,and some typical non-equilibrium systems.This tutorial paper provides a useful overview of molecular simulations in the rapid progress of macromolecular science,and suggests guidance for researchers who start exploiting molecular simulations in their study.

Insight into Biophysicochemical Principles of Biopolymers through Simulation and Theory

The development of biopolymers for biomedical applications has traditionally been based on new chemistries.However,there is growing recognition that the biological responses can be regulated by the physical as well as the chemical properties of biomaterials.Understanding the biophysicochemical principles regarding biopolymers is thereby of great importance in the generation of advanced biomaterials.Herein,this review article seeks to provide a conceptual framework demonstrating how the approaches of tailored computer simulations and theoretical analysis are harnessed to explore the physicochemical principles of biopolymer cellular interactions.We briefly introduce the theoretical and simulation methods used in this field,summarize the typical findings based on these approaches,and describe the correlations between theoretical results and experiments.Finally,the future prospects for the theoretical aspect of biopolymers and their biophysicochemical interactions are discussed.The knowledge might be critical from the perspective of advantageous and safe use of designer biomaterials.

Special Issue:Theory and Simulation of Macromolecules

We are pleased to announce the special issue on Theory and Simulation of Macromolecules published in the Chinese Journal of Polymer Science.In recent years,a vibrant research community in the theory and simulation of macromolecules has been established in China[Hu,W.B.Computer simulation of polymers:bridging the gap between theory and experiment,Chinese J.Polym.Sci.2022,40,709-710].

Tunable Multiple Morphological Transformation of Supramolecular Hyperbranched Polymers Based on an A_(2)B_(6)-type POSS Monomer

The growing dema nds of supramolecular hyperbranched polymers integrati ng non covale nt in teraction and unique topological structure merits had received considerable interest in the fabrication of novel materials for advaneed applications.Herein,we prepared A2B6-type POSS-containing supramolecular hyperbranched polymers with multiple morphologies including lamellar-like,branched,hollow,core-shell and porous spherical structures through regulating self-assembling monomer concentrations and solvent polarities.The incorporation of appropriate emulative guest molecules would further trigger morphological transformations(such as vesicles and spherical micelles)by synergistic effects of unique POSS aggregation ability,supramolecular complexations and hydrophilic-hydrophobic interactions.Thus,this facile and universal strategy may enable a modular nanofabrication of supramolecular hyperbranched polymers with diversiform topological structure and sophisticated multifunctionality for their potential applications.

Entropy-driven self-assembly of tethered Janus nanoparticles on a sphere

Understanding the effect of curvature and topological frustration on self-assembly yields insight into the mechanistic details of the ordering of identical subunits in curved spaces,such as the assembly of viral capsids,growth of solid domains on vesicles,and the self-assembly of molecular monolayers.However,the self-assembly of nanoparticles with anisotropic surface topology and compartmentalization on curved surfaces remains elusive.By combining large-scale molecular simulations as well as theoretical analysis,we demonstrate here that the interplay among anisotropy,curvature,and chain conformation induces tethered Janus nanoparticles to self-assemble into diverse novel structures on a sphere,including binary nanocluster(C_(B)),trinary nanocluster(C_(T)),nanoribbon(R_(N))and hexagon with centered reverse(HR),which are mapped on a phase diagram related to the length asymmetry of tethered chains and Janus balance of the nanoparticles.The dynamical mechanism for the formation of these structure states is analyzed by examining the detailed kinetic pathways as well as free energy.We also show that the centered-reverse state is more prone to emerging around the topological defects,indicating the defect-enhanced entropy effect on a curved surface.Finally,the analytical model that rationalizes the regimes of these structure states is developed and fits simulations reasonably well,resulting in a mechanistic interpretation based on the order through entropy.Our findings shed light on curvature engineering as a versatile strategy to tailor the superstructures formed by anisotropic building blocks toward unique properties.