Themed collection Festschrift in honour of Juan de Pablo’s 60th birthday

Different simulation approaches have been applied to understanding and predicting key features of the solution behavior of intrinsically disordered proteins.

Complex multilayered tissues have been regenerated by extrusion-based 3D bioprinting with biocompatible polymers. Multilayer fabrications with tissue-specific bioinks are possible by controlling gel properties including interaction between layers.

Selective cysteine-to-serine mutations improves enzymatic stability and therapeutic efficacy of the immunomodulatory enzyme indoleamine 2,3-dioxygenase.

Field-theoretic simulations can be stabilized and accelerated through judiciously chosen relaxation coefficients. We demonstrate how these optimal coefficients can be obtained using Bayesian optimization.

Responsive shape-changing materials with driven and spontaneous transitions have wide applications in biological systems, soft robots, artificial muscles, and consumer products.

This work reveals the intricate interplay between curvature, shell thickness, and anchoring asymmetry in governing structural transitions, dynamic behavior, and defect morphologies in highly chiral cholesteric liquid crystal shells.

A topologically diverse MOF dataset, NU-topoMOF-2025, was constructed and screened to identify topology-based design rules for materials with enhanced hydrogen storage performance.

Computational models of polymer adhesion reveal how pulling speed, interfacial kinetics and detachment mechanisms influence performance.

Improving the sensitive and selective detection of analytes in a variety of applications requires accelerating the rational design of field-effect transistor (FET) chemical sensors.

Crystal-site and non-crystal-site residues in crystal interfaces are classified using machine learning and in silico modeling to identify key structural physicochemical features influencing fragment antigen-binding (Fab) crystallization.

This paper highlights a bioinspired approach to engineering water-responsive materials via a diverse array of self-assembled nanostructures.

Ion-conductive 2D nanostructured liquid crystals containing linear carbonate moieties are developed. The complexes of these materials with lithium salts may have potential as self-assembled electrolytes in lithium-ion batteries.

Soft porous coordination polymers show metastable states in volume while varying loading. The flexibility of the linkers affects the resulting configurations.

We develop a physics-informed machine learning workflow that accelerates multicomponent phase-coexistence calculations on the number, composition, and abundance of phases. The workflow is demonstrated for systems described by Flory–Huggins theory.

We outline a method for synthetically generating negative data by considering alternative reaction centers on small-molecule substrates that are known to participate in enzymatic reactions.

Using a combined theory-simulation approach we rapidly screen a large polymer design space to identify rules for desired morphologies as well as the chain conformations associated with the theory-predicted phase behavior.

Model-based design of experiments using the D-optimality criterion can help select computer experiments to generate more information-rich training sets and leads to more reliable surrogate models that can be used for efficient molecular design.

Biomineralization has garnered attention not only for its fundamental role in understanding the mechanisms of biomineral formation but also as a method for fabricating next-generation functional materials.

Voronoi structures can model a wide variety of environments, but their unique design requirements hamper their efficient creation. This work introduces four, accurate equations, including two new conjectures that greatly increase this efficiency.

The notable impact of a wide array of axial groups on the quantum yield and electrochemical redox properties provides a guide for future design of BsubPcs and other macrocycles for organic electronic and other applications.

The photophysical properties of the designed ESIPT active as well as donor–acceptor structured unsymmetrical azine dyes L1–L5 were investigated at PBE0/6-31++G(d,p) and CAM-B3LYP/6-31++G(d,p) levels of theory in the gas phase and solvent media.

A novel electrochemical cell to assess the effectiveness of organic corrosion inhibitors in preventing droplet corrosion for alloy AA6014. The study focuses on analysing the impact of pH and inhibitor chemical structure on their performance.

A synthetic strategy is presented for the preparation of degradable chitosan based functional porous polymer monoliths with tunable surface area, which are capable to efficiently remove multiple pollutants from water.