Paper
A bio-inspired approach to engineering water-responsive, mechanically-adaptive materials
This paper highlights a bioinspired approach to engineering water-responsive materials via a diverse array of self-assembled nanostructures.
Paper
Mesoscale modelling of polymer-mediated adhesion: application to tack tests
Computational models of polymer adhesion reveal how pulling speed, interfacial kinetics and detachment mechanisms influence performance.
Paper
Investigating structural biophysical features for antigen-binding fragment crystallization via machine learning
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.
Paper
Expediting field-effect transistor chemical sensor design with neuromorphic spiking graph neural networks
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.
Paper
Nanostructured liquid-crystalline ion conductors based on linear carbonate moieties: effects of oligooxyethylene and alkylene spacers on self-assembled properties and ionic conductivities
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.
Paper
Understanding stable adsorption states in flexible soft porous coordination polymers through free energy profiles
Soft porous coordination polymers show metastable states in volume while varying loading. The flexibility of the linkers affects the resulting configurations.
Paper
Accelerating multicomponent phase-coexistence calculations with physics-informed neural networks
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.
Paper
DORA-XGB: an improved enzymatic reaction feasibility classifier trained using a novel synthetic data approach
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.
Paper
Self-consistent field theory and coarse-grained molecular dynamics simulations of pentablock copolymer melt phase behavior
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.
Paper
Two conjectures on 3D Voronoi structures: a toolkit with biomedical case studies
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.
About this collection
MSDE are delighted to present this special themed collection in recognition of founding Editor-in-Chief Professor Juan de Pablo’s seminal contributions to the field of molecular engineering, and on the occasion of his 60th birthday. In celebration of Professor de Pablo’s important milestone, this Festschrift covers research contributions in the broad area of molecular engineering.