Accepted Manuscript -
Paper
Accelerating Multicomponent Phase-Coexistence Calculations with Physics-informed Neural Networks
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
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
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
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.