A graph representation of molecular ensembles for polymer property prediction
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc02839e
Abstract: Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate polymer design by prioritizing… read more here.
Keywords: molecular ensembles; property prediction; representation molecular; graph representation ... See more keywords
Molecular ensembles make evolution unpredictable
Sign Up to like & getrecommendations! Published in 2017 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.1711927114
Abstract: Significance A long-standing goal in evolutionary biology is predicting evolution. Here, we show that the architecture of macromolecules fundamentally limits evolutionary predictability. Under physiological conditions, macromolecules, like proteins, flip between multiple structures, forming an ensemble… read more here.
Keywords: protein; evolution; molecular ensembles; relative probabilities ... See more keywords