Artificial intelligence (AI) based approaches are beginning to impact several domains of
human life, science and technology. Polymer informatics is one such domain where AI and …

Over the last few years, coarse-grained molecular dynamics has emerged as a way to model
large and complex systems in an efficient and inexpensive manner due to its lowered …

Four different machine learning (ML) regression models: artificial neural network, k-nearest
neighbors, Gaussian process regression and random forest were built to backmap coarse …

This contribution reports the molecular-level conformations of the backbone and side chains
of thermosensitive bottlebrush polymers (BBPs) of poly (N-isopropylacrylamide)(PNIPAM) in …

Replicating the remarkable adhesive properties of mussels in synthetic polymers continues
to be of great interest for applications including self-healing materials, biomedical glues, and …

Porous polymer membranes substantially contribute to an acceleration of sustainability
transformation based on the energy efficient separation of liquid and gaseous mixtures. This …

Mixing of oppositely charged polyelectrolytes can result in phase separation into a polymer-
poor supernatant and a polymer-rich polyelectrolyte complex (PEC). We present a new …

Theobromine, a naturally occurring substance, can be conceived as a prospective inhibitor
for uric acid clustering. In aqueous solution, aggregates of π-stacked uric acid molecules …

The development of coarse-grained (CG) molecular models typically requires a time-
consuming iterative tuning of parameters in order to have the approximated CG models …

We have developed transferable coarse-grained (CG) models of the twenty standard amino
acids, which can be used to perform molecular dynamics (MD) simulations of peptide …